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| 23 | <o:Author>Von Dreele</o:Author> |
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| 27 | <o:Created>2012-05-08T16:04:00Z</o:Created> |
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| 32 | <o:Company>Argonne National Laboratory</o:Company> |
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| 306 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
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| 307 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/> |
|---|
| 308 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 309 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/> |
|---|
| 310 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 311 | UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/> |
|---|
| 312 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 313 | UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/> |
|---|
| 314 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 315 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/> |
|---|
| 316 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 317 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/> |
|---|
| 318 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 319 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/> |
|---|
| 320 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 321 | UnhideWhenUsed="false" Name="Dark List Accent 6"/> |
|---|
| 322 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 323 | UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/> |
|---|
| 324 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 325 | UnhideWhenUsed="false" Name="Colorful List Accent 6"/> |
|---|
| 326 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 327 | UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/> |
|---|
| 328 | <w:LsdException Locked="false" Priority="19" SemiHidden="false" |
|---|
| 329 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
|---|
| 330 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
|---|
| 331 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
|---|
| 332 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
|---|
| 333 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
|---|
| 334 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
|---|
| 335 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
|---|
| 336 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
|---|
| 337 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
|---|
| 338 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
|---|
| 339 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
|---|
| 340 | </w:LatentStyles> |
|---|
| 341 | </xml><![endif]--> |
|---|
| 342 | <style> |
|---|
| 343 | <!-- |
|---|
| 344 | /* Font Definitions */ |
|---|
| 345 | @font-face |
|---|
| 346 | {font-family:Calibri; |
|---|
| 347 | panose-1:2 15 5 2 2 2 4 3 2 4; |
|---|
| 348 | mso-font-charset:0; |
|---|
| 349 | mso-generic-font-family:swiss; |
|---|
| 350 | mso-font-pitch:variable; |
|---|
| 351 | mso-font-signature:-536870145 1073786111 1 0 415 0;} |
|---|
| 352 | @font-face |
|---|
| 353 | {font-family:Tahoma; |
|---|
| 354 | panose-1:2 11 6 4 3 5 4 4 2 4; |
|---|
| 355 | mso-font-charset:0; |
|---|
| 356 | mso-generic-font-family:swiss; |
|---|
| 357 | mso-font-pitch:variable; |
|---|
| 358 | mso-font-signature:-520081665 -1073717157 41 0 66047 0;} |
|---|
| 359 | /* Style Definitions */ |
|---|
| 360 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
|---|
| 361 | {mso-style-unhide:no; |
|---|
| 362 | mso-style-qformat:yes; |
|---|
| 363 | mso-style-parent:""; |
|---|
| 364 | margin:0in; |
|---|
| 365 | margin-bottom:.0001pt; |
|---|
| 366 | mso-pagination:widow-orphan; |
|---|
| 367 | font-size:12.0pt; |
|---|
| 368 | font-family:"Times New Roman","serif"; |
|---|
| 369 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 370 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 371 | h1 |
|---|
| 372 | {mso-style-priority:9; |
|---|
| 373 | mso-style-unhide:no; |
|---|
| 374 | mso-style-qformat:yes; |
|---|
| 375 | mso-style-link:"Heading 1 Char"; |
|---|
| 376 | mso-margin-top-alt:auto; |
|---|
| 377 | margin-right:0in; |
|---|
| 378 | mso-margin-bottom-alt:auto; |
|---|
| 379 | margin-left:0in; |
|---|
| 380 | mso-pagination:widow-orphan; |
|---|
| 381 | mso-outline-level:1; |
|---|
| 382 | font-size:24.0pt; |
|---|
| 383 | font-family:"Times New Roman","serif"; |
|---|
| 384 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 385 | mso-fareast-theme-font:minor-fareast; |
|---|
| 386 | font-weight:bold;} |
|---|
| 387 | h2 |
|---|
| 388 | {mso-style-noshow:yes; |
|---|
| 389 | mso-style-priority:9; |
|---|
| 390 | mso-style-qformat:yes; |
|---|
| 391 | mso-style-link:"Heading 2 Char"; |
|---|
| 392 | mso-margin-top-alt:auto; |
|---|
| 393 | margin-right:0in; |
|---|
| 394 | mso-margin-bottom-alt:auto; |
|---|
| 395 | margin-left:0in; |
|---|
| 396 | mso-pagination:widow-orphan; |
|---|
| 397 | mso-outline-level:2; |
|---|
| 398 | font-size:18.0pt; |
|---|
| 399 | font-family:"Times New Roman","serif"; |
|---|
| 400 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 401 | mso-fareast-theme-font:minor-fareast; |
|---|
| 402 | font-weight:bold;} |
|---|
| 403 | h3 |
|---|
| 404 | {mso-style-noshow:yes; |
|---|
| 405 | mso-style-priority:9; |
|---|
| 406 | mso-style-qformat:yes; |
|---|
| 407 | mso-style-link:"Heading 3 Char"; |
|---|
| 408 | mso-margin-top-alt:auto; |
|---|
| 409 | margin-right:0in; |
|---|
| 410 | mso-margin-bottom-alt:auto; |
|---|
| 411 | margin-left:0in; |
|---|
| 412 | mso-pagination:widow-orphan; |
|---|
| 413 | mso-outline-level:3; |
|---|
| 414 | font-size:13.5pt; |
|---|
| 415 | font-family:"Times New Roman","serif"; |
|---|
| 416 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 417 | mso-fareast-theme-font:minor-fareast; |
|---|
| 418 | font-weight:bold;} |
|---|
| 419 | h4 |
|---|
| 420 | {mso-style-noshow:yes; |
|---|
| 421 | mso-style-priority:9; |
|---|
| 422 | mso-style-qformat:yes; |
|---|
| 423 | mso-style-link:"Heading 4 Char"; |
|---|
| 424 | mso-style-next:Normal; |
|---|
| 425 | margin-top:10.0pt; |
|---|
| 426 | margin-right:0in; |
|---|
| 427 | margin-bottom:0in; |
|---|
| 428 | margin-left:0in; |
|---|
| 429 | margin-bottom:.0001pt; |
|---|
| 430 | mso-pagination:widow-orphan lines-together; |
|---|
| 431 | page-break-after:avoid; |
|---|
| 432 | mso-outline-level:4; |
|---|
| 433 | font-size:13.0pt; |
|---|
| 434 | font-family:"Cambria","serif"; |
|---|
| 435 | mso-ascii-font-family:Cambria; |
|---|
| 436 | mso-ascii-theme-font:major-latin; |
|---|
| 437 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 438 | mso-fareast-theme-font:major-fareast; |
|---|
| 439 | mso-hansi-font-family:Cambria; |
|---|
| 440 | mso-hansi-theme-font:major-latin; |
|---|
| 441 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 442 | mso-bidi-theme-font:major-bidi; |
|---|
| 443 | color:#4F81BD; |
|---|
| 444 | mso-themecolor:accent1; |
|---|
| 445 | font-weight:bold; |
|---|
| 446 | font-style:italic;} |
|---|
| 447 | h5 |
|---|
| 448 | {mso-style-noshow:yes; |
|---|
| 449 | mso-style-priority:9; |
|---|
| 450 | mso-style-qformat:yes; |
|---|
| 451 | mso-style-link:"Heading 5 Char"; |
|---|
| 452 | mso-margin-top-alt:auto; |
|---|
| 453 | margin-right:0in; |
|---|
| 454 | mso-margin-bottom-alt:auto; |
|---|
| 455 | margin-left:0in; |
|---|
| 456 | mso-pagination:widow-orphan; |
|---|
| 457 | mso-outline-level:5; |
|---|
| 458 | font-size:12.0pt; |
|---|
| 459 | font-family:"Times New Roman","serif"; |
|---|
| 460 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 461 | mso-fareast-theme-font:minor-fareast; |
|---|
| 462 | color:#4F4FFF; |
|---|
| 463 | font-weight:bold;} |
|---|
| 464 | a:link, span.MsoHyperlink |
|---|
| 465 | {mso-style-noshow:yes; |
|---|
| 466 | mso-style-priority:99; |
|---|
| 467 | color:blue; |
|---|
| 468 | text-decoration:underline; |
|---|
| 469 | text-underline:single;} |
|---|
| 470 | a:visited, span.MsoHyperlinkFollowed |
|---|
| 471 | {mso-style-noshow:yes; |
|---|
| 472 | mso-style-priority:99; |
|---|
| 473 | color:purple; |
|---|
| 474 | text-decoration:underline; |
|---|
| 475 | text-underline:single;} |
|---|
| 476 | p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap |
|---|
| 477 | {mso-style-noshow:yes; |
|---|
| 478 | mso-style-priority:99; |
|---|
| 479 | mso-style-link:"Document Map Char"; |
|---|
| 480 | margin:0in; |
|---|
| 481 | margin-bottom:.0001pt; |
|---|
| 482 | mso-pagination:widow-orphan; |
|---|
| 483 | font-size:8.0pt; |
|---|
| 484 | font-family:"Tahoma","sans-serif"; |
|---|
| 485 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 486 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 487 | p |
|---|
| 488 | {mso-style-noshow:yes; |
|---|
| 489 | mso-style-priority:99; |
|---|
| 490 | mso-margin-top-alt:auto; |
|---|
| 491 | margin-right:0in; |
|---|
| 492 | mso-margin-bottom-alt:auto; |
|---|
| 493 | margin-left:0in; |
|---|
| 494 | mso-pagination:widow-orphan; |
|---|
| 495 | font-size:12.0pt; |
|---|
| 496 | font-family:"Times New Roman","serif"; |
|---|
| 497 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 498 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 499 | pre |
|---|
| 500 | {mso-style-noshow:yes; |
|---|
| 501 | mso-style-priority:99; |
|---|
| 502 | mso-style-link:"HTML Preformatted Char"; |
|---|
| 503 | margin:0in; |
|---|
| 504 | margin-bottom:.0001pt; |
|---|
| 505 | mso-pagination:widow-orphan; |
|---|
| 506 | tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; |
|---|
| 507 | font-size:10.0pt; |
|---|
| 508 | font-family:"Courier New"; |
|---|
| 509 | mso-fareast-font-family:"Times New Roman";} |
|---|
| 510 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
|---|
| 511 | {mso-style-noshow:yes; |
|---|
| 512 | mso-style-priority:99; |
|---|
| 513 | mso-style-link:"Balloon Text Char"; |
|---|
| 514 | margin:0in; |
|---|
| 515 | margin-bottom:.0001pt; |
|---|
| 516 | mso-pagination:widow-orphan; |
|---|
| 517 | font-size:8.0pt; |
|---|
| 518 | font-family:"Tahoma","sans-serif"; |
|---|
| 519 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 520 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 521 | span.MsoPlaceholderText |
|---|
| 522 | {mso-style-noshow:yes; |
|---|
| 523 | mso-style-priority:99; |
|---|
| 524 | mso-style-unhide:no; |
|---|
| 525 | color:gray;} |
|---|
| 526 | p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing |
|---|
| 527 | {mso-style-noshow:yes; |
|---|
| 528 | mso-style-priority:1; |
|---|
| 529 | mso-style-unhide:no; |
|---|
| 530 | mso-style-qformat:yes; |
|---|
| 531 | mso-style-parent:""; |
|---|
| 532 | margin:0in; |
|---|
| 533 | margin-bottom:.0001pt; |
|---|
| 534 | mso-pagination:widow-orphan; |
|---|
| 535 | font-size:12.0pt; |
|---|
| 536 | font-family:"Times New Roman","serif"; |
|---|
| 537 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 538 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 539 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
|---|
| 540 | {mso-style-noshow:yes; |
|---|
| 541 | mso-style-priority:34; |
|---|
| 542 | mso-style-unhide:no; |
|---|
| 543 | mso-style-qformat:yes; |
|---|
| 544 | margin-top:0in; |
|---|
| 545 | margin-right:0in; |
|---|
| 546 | margin-bottom:0in; |
|---|
| 547 | margin-left:.5in; |
|---|
| 548 | margin-bottom:.0001pt; |
|---|
| 549 | mso-add-space:auto; |
|---|
| 550 | mso-pagination:widow-orphan; |
|---|
| 551 | font-size:12.0pt; |
|---|
| 552 | font-family:"Times New Roman","serif"; |
|---|
| 553 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 554 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 555 | p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst |
|---|
| 556 | {mso-style-noshow:yes; |
|---|
| 557 | mso-style-priority:34; |
|---|
| 558 | mso-style-unhide:no; |
|---|
| 559 | mso-style-qformat:yes; |
|---|
| 560 | mso-style-type:export-only; |
|---|
| 561 | margin-top:0in; |
|---|
| 562 | margin-right:0in; |
|---|
| 563 | margin-bottom:0in; |
|---|
| 564 | margin-left:.5in; |
|---|
| 565 | margin-bottom:.0001pt; |
|---|
| 566 | mso-add-space:auto; |
|---|
| 567 | mso-pagination:widow-orphan; |
|---|
| 568 | font-size:12.0pt; |
|---|
| 569 | font-family:"Times New Roman","serif"; |
|---|
| 570 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 571 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 572 | p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle |
|---|
| 573 | {mso-style-noshow:yes; |
|---|
| 574 | mso-style-priority:34; |
|---|
| 575 | mso-style-unhide:no; |
|---|
| 576 | mso-style-qformat:yes; |
|---|
| 577 | mso-style-type:export-only; |
|---|
| 578 | margin-top:0in; |
|---|
| 579 | margin-right:0in; |
|---|
| 580 | margin-bottom:0in; |
|---|
| 581 | margin-left:.5in; |
|---|
| 582 | margin-bottom:.0001pt; |
|---|
| 583 | mso-add-space:auto; |
|---|
| 584 | mso-pagination:widow-orphan; |
|---|
| 585 | font-size:12.0pt; |
|---|
| 586 | font-family:"Times New Roman","serif"; |
|---|
| 587 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 588 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 589 | p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast |
|---|
| 590 | {mso-style-noshow:yes; |
|---|
| 591 | mso-style-priority:34; |
|---|
| 592 | mso-style-unhide:no; |
|---|
| 593 | mso-style-qformat:yes; |
|---|
| 594 | mso-style-type:export-only; |
|---|
| 595 | margin-top:0in; |
|---|
| 596 | margin-right:0in; |
|---|
| 597 | margin-bottom:0in; |
|---|
| 598 | margin-left:.5in; |
|---|
| 599 | margin-bottom:.0001pt; |
|---|
| 600 | mso-add-space:auto; |
|---|
| 601 | mso-pagination:widow-orphan; |
|---|
| 602 | font-size:12.0pt; |
|---|
| 603 | font-family:"Times New Roman","serif"; |
|---|
| 604 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 605 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 606 | span.MsoIntenseReference |
|---|
| 607 | {mso-style-priority:32; |
|---|
| 608 | mso-style-unhide:no; |
|---|
| 609 | mso-style-qformat:yes; |
|---|
| 610 | font-variant:small-caps; |
|---|
| 611 | color:#C0504D; |
|---|
| 612 | mso-themecolor:accent2; |
|---|
| 613 | letter-spacing:.25pt; |
|---|
| 614 | font-weight:bold; |
|---|
| 615 | text-decoration:underline; |
|---|
| 616 | text-underline:single;} |
|---|
| 617 | span.Heading1Char |
|---|
| 618 | {mso-style-name:"Heading 1 Char"; |
|---|
| 619 | mso-style-priority:9; |
|---|
| 620 | mso-style-unhide:no; |
|---|
| 621 | mso-style-locked:yes; |
|---|
| 622 | mso-style-link:"Heading 1"; |
|---|
| 623 | mso-ansi-font-size:24.0pt; |
|---|
| 624 | mso-bidi-font-size:24.0pt; |
|---|
| 625 | font-family:"Times New Roman","serif"; |
|---|
| 626 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 627 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 628 | mso-fareast-theme-font:minor-fareast; |
|---|
| 629 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 630 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 631 | mso-font-kerning:18.0pt; |
|---|
| 632 | font-weight:bold;} |
|---|
| 633 | span.Heading2Char |
|---|
| 634 | {mso-style-name:"Heading 2 Char"; |
|---|
| 635 | mso-style-noshow:yes; |
|---|
| 636 | mso-style-priority:9; |
|---|
| 637 | mso-style-unhide:no; |
|---|
| 638 | mso-style-locked:yes; |
|---|
| 639 | mso-style-link:"Heading 2"; |
|---|
| 640 | mso-ansi-font-size:18.0pt; |
|---|
| 641 | mso-bidi-font-size:18.0pt; |
|---|
| 642 | font-family:"Times New Roman","serif"; |
|---|
| 643 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 644 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 645 | mso-fareast-theme-font:minor-fareast; |
|---|
| 646 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 647 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 648 | font-weight:bold;} |
|---|
| 649 | span.Heading3Char |
|---|
| 650 | {mso-style-name:"Heading 3 Char"; |
|---|
| 651 | mso-style-noshow:yes; |
|---|
| 652 | mso-style-priority:9; |
|---|
| 653 | mso-style-unhide:no; |
|---|
| 654 | mso-style-locked:yes; |
|---|
| 655 | mso-style-link:"Heading 3"; |
|---|
| 656 | mso-ansi-font-size:13.5pt; |
|---|
| 657 | mso-bidi-font-size:13.5pt; |
|---|
| 658 | font-family:"Times New Roman","serif"; |
|---|
| 659 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 660 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 661 | mso-fareast-theme-font:minor-fareast; |
|---|
| 662 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 663 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 664 | font-weight:bold;} |
|---|
| 665 | span.Heading4Char |
|---|
| 666 | {mso-style-name:"Heading 4 Char"; |
|---|
| 667 | mso-style-noshow:yes; |
|---|
| 668 | mso-style-priority:9; |
|---|
| 669 | mso-style-unhide:no; |
|---|
| 670 | mso-style-locked:yes; |
|---|
| 671 | mso-style-link:"Heading 4"; |
|---|
| 672 | mso-ansi-font-size:13.0pt; |
|---|
| 673 | mso-bidi-font-size:13.0pt; |
|---|
| 674 | font-family:"Cambria","serif"; |
|---|
| 675 | mso-ascii-font-family:Cambria; |
|---|
| 676 | mso-ascii-theme-font:major-latin; |
|---|
| 677 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 678 | mso-fareast-theme-font:major-fareast; |
|---|
| 679 | mso-hansi-font-family:Cambria; |
|---|
| 680 | mso-hansi-theme-font:major-latin; |
|---|
| 681 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 682 | mso-bidi-theme-font:major-bidi; |
|---|
| 683 | color:#4F81BD; |
|---|
| 684 | mso-themecolor:accent1; |
|---|
| 685 | font-weight:bold; |
|---|
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| 971 | <div class=WordSection1> |
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| 972 | |
|---|
| 973 | <h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder |
|---|
| 974 | Data - Fluroapatite</span><o:p></o:p></strong></h1> |
|---|
| 975 | |
|---|
| 976 | <p class=MsoNormal>In this tutorial you will refine the structure of <span |
|---|
| 977 | class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>, |
|---|
| 978 | using constant wavelength laboratory X-ray powder diffraction data. At the completion |
|---|
| 979 | of the refinement you will then prepare a drawing of the <span class=SpellE>fluoroapatite</span> |
|---|
| 980 | structure. The structure is hexagonal with four different kinds of atoms spread |
|---|
| 981 | over seven different sites. The data was taken on a conventional Bragg-Brentano |
|---|
| 982 | powder diffractometer using <span class=SpellE>CuK</span><sub><span |
|---|
| 983 | style='font-family:Symbol'>a</span></sub> radiation.</p> |
|---|
| 984 | |
|---|
| 985 | <p class=MsoNormal>If you have not done so already, <a |
|---|
| 986 | href="Starting%20GSAS.htm">start GSAS-II</a>.</p> |
|---|
| 987 | |
|---|
| 988 | <p class=MsoNormal>We suggest that you do the <a |
|---|
| 989 | href="Neutron%20CW%20Powder%20Data.htm">CW Neutron powder</a> exercise first |
|---|
| 990 | before doing this one. Some things are covered there in more detail that we |
|---|
| 991 | will not cover here.</p> |
|---|
| 992 | |
|---|
| 993 | <h2>Step 1: read in the data file</h2> |
|---|
| 994 | |
|---|
| 995 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span |
|---|
| 996 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 997 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use |
|---|
| 998 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 999 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1000 | Calibri;mso-bidi-theme-font:minor-latin'>Import/Import Powder Data/from GSAS |
|---|
| 1001 | file</span></b> menu item to read the data file into GSAS-II. This read option |
|---|
| 1002 | is set to read any of the powder data formats (except neutron TOF time map |
|---|
| 1003 | files) defined for GSAS (angles in <span class=SpellE>centidegrees</span>). The |
|---|
| 1004 | <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1005 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1006 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1007 | minor-latin'>xye</span></b></span> format (angles in degrees) used by <span |
|---|
| 1008 | class=SpellE>Topas</span>, etc. can also be read via the <b style='mso-bidi-font-weight: |
|---|
| 1009 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1010 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1011 | mso-bidi-theme-font:minor-latin'>Import/Import Powder Data</span></b> |
|---|
| 1012 | menus.<span style='mso-spacerun:yes'> </span>Change the file directory to <b |
|---|
| 1013 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1014 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1015 | Calibri;mso-bidi-theme-font:minor-latin'>Exercises/<span class=SpellE>fluroapatite</span></span></b><span |
|---|
| 1016 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1017 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1018 | minor-latin'> to find the file; you will need to change the file type to <b |
|---|
| 1019 | style='mso-bidi-font-weight:normal'>any file (*.*)</b> to find the desired |
|---|
| 1020 | file.</span></p> |
|---|
| 1021 | |
|---|
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| 1023 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1024 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
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|---|
| 1026 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
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| 1027 | Calibri;mso-bidi-theme-font:minor-latin'>FAP.XRA</span></b><span |
|---|
| 1028 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1029 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1030 | minor-latin'> data</span> file in the first dialog and press <b |
|---|
| 1031 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1032 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1033 | Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a |
|---|
| 1034 | Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1035 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1036 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1037 | minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1038 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1039 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1040 | minor-latin'> this the file you want?</span></b> Press <span class=GramE><b |
|---|
| 1041 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1042 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1043 | Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to |
|---|
| 1044 | proceed.</p> |
|---|
| 1045 | |
|---|
| 1046 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span |
|---|
| 1047 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1048 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1049 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1050 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1051 | Calibri;mso-bidi-theme-font:minor-latin'>INST_XRY.PRM</span></b> instrument |
|---|
| 1052 | parameter file in the second dialog and press <b style='mso-bidi-font-weight: |
|---|
| 1053 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1054 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1055 | mso-bidi-theme-font:minor-latin'>Open</span></b>.</p> |
|---|
| 1056 | |
|---|
| 1057 | <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1058 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1059 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1060 | minor-latin'>GSAS-II data tree</span></b> window will have several entries and |
|---|
| 1061 | the plot window will show the powder pattern</p> |
|---|
| 1062 | |
|---|
| 1063 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype |
|---|
| 1064 | id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" |
|---|
| 1065 | path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f"> |
|---|
| 1066 | <v:stroke joinstyle="miter"/> |
|---|
| 1067 | <v:formulas> |
|---|
| 1068 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
|---|
| 1069 | <v:f eqn="sum @0 1 0"/> |
|---|
| 1070 | <v:f eqn="sum 0 0 @1"/> |
|---|
| 1071 | <v:f eqn="prod @2 1 2"/> |
|---|
| 1072 | <v:f eqn="prod @3 21600 pixelWidth"/> |
|---|
| 1073 | <v:f eqn="prod @3 21600 pixelHeight"/> |
|---|
| 1074 | <v:f eqn="sum @0 0 1"/> |
|---|
| 1075 | <v:f eqn="prod @6 1 2"/> |
|---|
| 1076 | <v:f eqn="prod @7 21600 pixelWidth"/> |
|---|
| 1077 | <v:f eqn="sum @8 21600 0"/> |
|---|
| 1078 | <v:f eqn="prod @7 21600 pixelHeight"/> |
|---|
| 1079 | <v:f eqn="sum @10 21600 0"/> |
|---|
| 1080 | </v:formulas> |
|---|
| 1081 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
|---|
| 1082 | <o:lock v:ext="edit" aspectratio="t"/> |
|---|
| 1083 | </v:shapetype><v:shape id="Picture_x0020_6" o:spid="_x0000_i1044" type="#_x0000_t75" |
|---|
| 1084 | style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1085 | <v:imagedata src="Laboratory%20X_files/image001.png" o:title=""/> |
|---|
| 1086 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1087 | src="Laboratory%20X_files/image001.png" v:shapes="Picture_x0020_6"><![endif]></span></p> |
|---|
| 1088 | |
|---|
| 1089 | <h2>Step 2: Create the phase</h2> |
|---|
| 1090 | |
|---|
| 1091 | <p class=MsoNormal>For this step we will take advantage of having an old GSAS |
|---|
| 1092 | experiment file with all the parameters for <span class=SpellE>fluroapatite</span> |
|---|
| 1093 | otherwise youll have to follow the steps used for the <a |
|---|
| 1094 | href="Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with |
|---|
| 1095 | the following information:</p> |
|---|
| 1096 | |
|---|
| 1097 | <p class=MsoNormal>Phase name = <span class=SpellE>fap</span>, Space group = |
|---|
| 1098 | P 63/m, unit cell a = 9.372, c = 6.886</p> |
|---|
| 1099 | |
|---|
| 1100 | <p class=MsoNormal>Atom coordinates:</p> |
|---|
| 1101 | |
|---|
| 1102 | <table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0 |
|---|
| 1103 | style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt: |
|---|
| 1104 | solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'> |
|---|
| 1105 | <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'> |
|---|
| 1106 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1107 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1108 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1109 | mso-add-space:auto;text-align:center'>TYPE</p> |
|---|
| 1110 | </td> |
|---|
| 1111 | <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt; |
|---|
| 1112 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
|---|
| 1113 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1114 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1115 | mso-add-space:auto;text-align:center'>X</p> |
|---|
| 1116 | </td> |
|---|
| 1117 | <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt; |
|---|
| 1118 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
|---|
| 1119 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1120 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1121 | mso-add-space:auto;text-align:center'>Y</p> |
|---|
| 1122 | </td> |
|---|
| 1123 | <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt; |
|---|
| 1124 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
|---|
| 1125 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1126 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1127 | mso-add-space:auto;text-align:center'>Z</p> |
|---|
| 1128 | </td> |
|---|
| 1129 | </tr> |
|---|
| 1130 | <tr style='mso-yfti-irow:1'> |
|---|
| 1131 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1132 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1133 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1134 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1135 | mso-add-space:auto;text-align:center'><span class=SpellE>Ca</span></p> |
|---|
| 1136 | </td> |
|---|
| 1137 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1138 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1139 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1140 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1141 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1142 | mso-add-space:auto;text-align:center'>0.333333</p> |
|---|
| 1143 | </td> |
|---|
| 1144 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1145 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1146 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1147 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1148 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1149 | mso-add-space:auto;text-align:center'>0.666667</p> |
|---|
| 1150 | </td> |
|---|
| 1151 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1152 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1153 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1154 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1155 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1156 | mso-add-space:auto;text-align:center'>0.001</p> |
|---|
| 1157 | </td> |
|---|
| 1158 | </tr> |
|---|
| 1159 | <tr style='mso-yfti-irow:2'> |
|---|
| 1160 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1161 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1162 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1163 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1164 | mso-add-space:auto;text-align:center'><span class=SpellE>Ca</span></p> |
|---|
| 1165 | </td> |
|---|
| 1166 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1167 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1168 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1169 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1170 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1171 | mso-add-space:auto;text-align:center'>0.242</p> |
|---|
| 1172 | </td> |
|---|
| 1173 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1174 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1175 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1176 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1177 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1178 | mso-add-space:auto;text-align:center'>0.992</p> |
|---|
| 1179 | </td> |
|---|
| 1180 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1181 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1182 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1183 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1184 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1185 | mso-add-space:auto;text-align:center'>0.25</p> |
|---|
| 1186 | </td> |
|---|
| 1187 | </tr> |
|---|
| 1188 | <tr style='mso-yfti-irow:3'> |
|---|
| 1189 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1190 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1191 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1192 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1193 | mso-add-space:auto;text-align:center'>P</p> |
|---|
| 1194 | </td> |
|---|
| 1195 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1196 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1197 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1198 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1199 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1200 | mso-add-space:auto;text-align:center'>0.397</p> |
|---|
| 1201 | </td> |
|---|
| 1202 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1203 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1204 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1205 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1206 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1207 | mso-add-space:auto;text-align:center'>0.367</p> |
|---|
| 1208 | </td> |
|---|
| 1209 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1210 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1211 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1212 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1213 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1214 | mso-add-space:auto;text-align:center'>0.25</p> |
|---|
| 1215 | </td> |
|---|
| 1216 | </tr> |
|---|
| 1217 | <tr style='mso-yfti-irow:4'> |
|---|
| 1218 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1219 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1220 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1221 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1222 | mso-add-space:auto;text-align:center'>F</p> |
|---|
| 1223 | </td> |
|---|
| 1224 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1225 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1226 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1227 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1228 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1229 | mso-add-space:auto;text-align:center'>0.0</p> |
|---|
| 1230 | </td> |
|---|
| 1231 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1232 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1233 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1234 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1235 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1236 | mso-add-space:auto;text-align:center'>0.0</p> |
|---|
| 1237 | </td> |
|---|
| 1238 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1239 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1240 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1241 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1242 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1243 | mso-add-space:auto;text-align:center'>0.25</p> |
|---|
| 1244 | </td> |
|---|
| 1245 | </tr> |
|---|
| 1246 | <tr style='mso-yfti-irow:5'> |
|---|
| 1247 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1248 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1249 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1250 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1251 | mso-add-space:auto;text-align:center'>O</p> |
|---|
| 1252 | </td> |
|---|
| 1253 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1254 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1255 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1256 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1257 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1258 | mso-add-space:auto;text-align:center'>0.325</p> |
|---|
| 1259 | </td> |
|---|
| 1260 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1261 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1262 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1263 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1264 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1265 | mso-add-space:auto;text-align:center'>0.485</p> |
|---|
| 1266 | </td> |
|---|
| 1267 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1268 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1269 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1270 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1271 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1272 | mso-add-space:auto;text-align:center'>0.25</p> |
|---|
| 1273 | </td> |
|---|
| 1274 | </tr> |
|---|
| 1275 | <tr style='mso-yfti-irow:6'> |
|---|
| 1276 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1277 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1278 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1279 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1280 | mso-add-space:auto;text-align:center'>O</p> |
|---|
| 1281 | </td> |
|---|
| 1282 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1283 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1284 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1285 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1286 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1287 | mso-add-space:auto;text-align:center'>0.591</p> |
|---|
| 1288 | </td> |
|---|
| 1289 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1290 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1291 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1292 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1293 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1294 | mso-add-space:auto;text-align:center'>0.469</p> |
|---|
| 1295 | </td> |
|---|
| 1296 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1297 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1298 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1299 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1300 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1301 | mso-add-space:auto;text-align:center'>0.25</p> |
|---|
| 1302 | </td> |
|---|
| 1303 | </tr> |
|---|
| 1304 | <tr style='mso-yfti-irow:7;mso-yfti-lastrow:yes'> |
|---|
| 1305 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1306 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1307 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1308 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1309 | mso-add-space:auto;text-align:center'>O</p> |
|---|
| 1310 | </td> |
|---|
| 1311 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1312 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1313 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1314 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1315 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1316 | mso-add-space:auto;text-align:center'>0.340</p> |
|---|
| 1317 | </td> |
|---|
| 1318 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1319 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1320 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1321 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1322 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1323 | mso-add-space:auto;text-align:center'>0.258</p> |
|---|
| 1324 | </td> |
|---|
| 1325 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1326 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1327 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1328 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1329 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1330 | mso-add-space:auto;text-align:center'>0.07</p> |
|---|
| 1331 | </td> |
|---|
| 1332 | </tr> |
|---|
| 1333 | </table> |
|---|
| 1334 | |
|---|
| 1335 | <p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase |
|---|
| 1336 | information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1337 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1338 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1339 | minor-latin'>Import/Import Phase menu</span></b> <span class=SpellE>menu</span> |
|---|
| 1340 | to see a <span class=SpellE>pulldown</span> menu. Select <b style='mso-bidi-font-weight: |
|---|
| 1341 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1342 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1343 | mso-bidi-theme-font:minor-latin'>from GSAS .EXP file. </span></b>The file |
|---|
| 1344 | selection dialog will still be set to the directory the data was found; click |
|---|
| 1345 | on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1346 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1347 | Calibri;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> and <b |
|---|
| 1348 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1349 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1350 | Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b> to open it. A small |
|---|
| 1351 | dialog box with a phase name of <span class=SpellE><b style='mso-bidi-font-weight: |
|---|
| 1352 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1353 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1354 | mso-bidi-theme-font:minor-latin'>fap</span></b></span> will appear. We didnt |
|---|
| 1355 | change it so press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1356 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1357 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1358 | minor-latin'>OK</span></b> to accept it. </p> |
|---|
| 1359 | |
|---|
| 1360 | <h2>Step 3 Add the powder data to the phase</h2> |
|---|
| 1361 | |
|---|
| 1362 | <p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1363 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1364 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1365 | minor-latin'>GSAS-II data tree</span></b> should now have a <b |
|---|
| 1366 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1367 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1368 | Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> entry of <span |
|---|
| 1369 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1370 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1371 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span>. |
|---|
| 1372 | Select it.to view the <span class=SpellE>fap</span> phase information</p> |
|---|
| 1373 | |
|---|
| 1374 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1375 | id="_x0000_i1043" type="#_x0000_t75" style='width:545.25pt;height:454.5pt; |
|---|
| 1376 | visibility:visible;mso-wrap-style:square'> |
|---|
| 1377 | <v:imagedata src="Laboratory%20X_files/image002.png" o:title=""/> |
|---|
| 1378 | </v:shape><![endif]--><![if !vml]><img border=0 width=727 height=606 |
|---|
| 1379 | src="Laboratory%20X_files/image002.png" v:shapes="_x0000_i1043"><![endif]></span></p> |
|---|
| 1380 | |
|---|
| 1381 | <p class=MsoNormal>You can see that the number of each kind of atom gives 2 |
|---|
| 1382 | formula units per cell. To add the powder data to this phase click on the Data |
|---|
| 1383 | tab and then select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1384 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1385 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1386 | minor-latin'>Edit/Add powder histograms</span></b> from the menu. A <b |
|---|
| 1387 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1388 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1389 | Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear |
|---|
| 1390 | with only one choice <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1391 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1392 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1393 | minor-latin'>PWDR FAP.XRA: BANK 1</span></b>. Select it and press <b |
|---|
| 1394 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1395 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1396 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The <b |
|---|
| 1397 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1398 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1399 | Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab will change; press |
|---|
| 1400 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1401 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1402 | Calibri;mso-bidi-theme-font:minor-latin'>Show PWDR FAP.XRA: BANK 1</span></b> |
|---|
| 1403 | check box; the window will change again</p> |
|---|
| 1404 | |
|---|
| 1405 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1406 | id="_x0000_i1042" type="#_x0000_t75" style='width:480pt;height:315pt; |
|---|
| 1407 | visibility:visible;mso-wrap-style:square'> |
|---|
| 1408 | <v:imagedata src="Laboratory%20X_files/image003.png" o:title=""/> |
|---|
| 1409 | </v:shape><![endif]--><![if !vml]><img border=0 width=640 height=420 |
|---|
| 1410 | src="Laboratory%20X_files/image003.png" v:shapes="_x0000_i1042"><![endif]></span></p> |
|---|
| 1411 | |
|---|
| 1412 | <p class=MsoNormal>We will return to this window later when we consider the effect |
|---|
| 1413 | of crystallite size and mustrain broadening.</p> |
|---|
| 1414 | |
|---|
| 1415 | <h2>Step 4: Adjust background parameterization</h2> |
|---|
| 1416 | |
|---|
| 1417 | <p class=MsoNormal>You may have noticed that the background in this powder |
|---|
| 1418 | pattern rises significantly at low angles; there is also a less apparent rise |
|---|
| 1419 | at the high angle end as well. The default background function doesnt handle |
|---|
| 1420 | this very well so find the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1421 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1422 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1423 | minor-latin'>Background</span></b> item under <b style='mso-bidi-font-weight: |
|---|
| 1424 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1425 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1426 | mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in the <b |
|---|
| 1427 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1428 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1429 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and press |
|---|
| 1430 | it. The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1431 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1432 | Calibri;mso-bidi-theme-font:minor-latin'>Background</span></b> window will |
|---|
| 1433 | appear</p> |
|---|
| 1434 | |
|---|
| 1435 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1436 | id="Picture_x0020_3" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:294pt; |
|---|
| 1437 | height:141pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1438 | <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/> |
|---|
| 1439 | </v:shape><![endif]--><![if !vml]><img border=0 width=392 height=188 |
|---|
| 1440 | src="Laboratory%20X_files/image004.png" v:shapes="Picture_x0020_3"><![endif]></span></p> |
|---|
| 1441 | |
|---|
| 1442 | <p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight: |
|---|
| 1443 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1444 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1445 | mso-bidi-theme-font:minor-latin'>log interpolate</span></b> and the number of |
|---|
| 1446 | coefficients to <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1447 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1448 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>9. </span></b>This |
|---|
| 1449 | will put background points at the two limits and at equal spaces in <span |
|---|
| 1450 | class=GramE>log(</span>2<span style='font-family:Symbol'>Q</span>) in between |
|---|
| 1451 | so there are more where the background is changing most rapidly. A linear |
|---|
| 1452 | interpolation is then used to compute the background for all points in the |
|---|
| 1453 | pattern during the Rietveld refinement.</p> |
|---|
| 1454 | |
|---|
| 1455 | <h2>Step 5 1<sup>st</sup> Rietveld refinement</h2> |
|---|
| 1456 | |
|---|
| 1457 | <p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld |
|---|
| 1458 | refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1459 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1460 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1461 | minor-latin'>Sample Parameters</span></b>) and background will be refined. |
|---|
| 1462 | Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1463 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1464 | Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b |
|---|
| 1465 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1466 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1467 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu. You |
|---|
| 1468 | will be asked for a project file <span class=GramE>name,</span> we used <span |
|---|
| 1469 | class=SpellE>f<b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1470 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1471 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>ap</span></b></span> |
|---|
| 1472 | and made the file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1473 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1474 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1475 | minor-latin'>fap.gpx</span></b></span>. The <span class=GramE>refinement |
|---|
| 1476 | proceeds and when complete</span> (<span class=SpellE>Rwp</span> ~42.8%) a |
|---|
| 1477 | small dialog box will appear asking <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1478 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1479 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1480 | minor-latin'>Load new result?</span></b> Press <b style='mso-bidi-font-weight: |
|---|
| 1481 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1482 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1483 | mso-bidi-theme-font:minor-latin'>OK</span></b>; the windows will be updated and |
|---|
| 1484 | a new plot is displayed.</p> |
|---|
| 1485 | |
|---|
| 1486 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1487 | id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:450pt; |
|---|
| 1488 | visibility:visible;mso-wrap-style:square'> |
|---|
| 1489 | <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/> |
|---|
| 1490 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1491 | src="Laboratory%20X_files/image005.png" v:shapes="_x0000_i1040"><![endif]></span></p> |
|---|
| 1492 | |
|---|
| 1493 | <p class=MsoNormal><span class=GramE>Expanding the plot shows that much of the |
|---|
| 1494 | difference is that the calculated peaks are out of place.</span> This is due to |
|---|
| 1495 | lattice parameters and also that in this Bragg-Brentano experiment the sample |
|---|
| 1496 | position is offset from the focusing circle. <b style='mso-bidi-font-weight: |
|---|
| 1497 | normal'>Important</b>: this is the most likely reason for peaks displacement |
|---|
| 1498 | errors in laboratory data, not the zero point. The lattice parameter flag is on |
|---|
| 1499 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1500 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1501 | Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab for the <b |
|---|
| 1502 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1503 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1504 | Calibri;mso-bidi-theme-font:minor-latin'>Phase</span></b> <span class=SpellE><b |
|---|
| 1505 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1506 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1507 | Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> and the sample |
|---|
| 1508 | displacement is found on the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1509 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1510 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1511 | minor-latin'>Sample Parameters</span></b> item under <b style='mso-bidi-font-weight: |
|---|
| 1512 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1513 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1514 | mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1 </span></b>in the <b |
|---|
| 1515 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1516 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1517 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Go to |
|---|
| 1518 | both places and set those flags.</p> |
|---|
| 1519 | |
|---|
| 1520 | <h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2> |
|---|
| 1521 | |
|---|
| 1522 | <p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight: |
|---|
| 1523 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1524 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1525 | mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu on <b |
|---|
| 1526 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1527 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1528 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window. |
|---|
| 1529 | The plot will be</p> |
|---|
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|---|
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| 1574 | " stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout; |
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| 1575 | position:absolute;z-index:251659264;margin-left:318px;margin-top:115px; |
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| 1576 | width:252px;height:218px'> |
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| 1577 | |
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| 1578 | <table cellpadding=0 cellspacing=0> |
|---|
| 1579 | <tr> |
|---|
| 1580 | <td width=252 height=218 bgcolor=white style='vertical-align:top;background: |
|---|
| 1581 | white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout; |
|---|
| 1582 | z-index:251659264'> |
|---|
| 1583 | <table cellpadding=0 cellspacing=0 width="100%"> |
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| 1584 | <tr> |
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| 1585 | <td><![endif]> |
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| 1587 | class=shape> |
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| 1588 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri","sans-serif"; |
|---|
| 1589 | mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri; |
|---|
| 1590 | mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin; |
|---|
| 1591 | mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi; |
|---|
| 1592 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025" |
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| 1594 | mso-wrap-style:square'> |
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| 1597 | </v:shape><![endif]--><![if !vml]><img width=167 height=194 |
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| 1598 | src="Laboratory%20X_files/image007.png" v:shapes="Picture_x0020_19"><![endif]></span></p> |
|---|
| 1599 | </div> |
|---|
| 1600 | <![if !mso]></td> |
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| 1601 | </tr> |
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| 1602 | </table> |
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| 1603 | </span><![endif]><![if !mso & !vml]> <![endif]><![if !vml]></td> |
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| 1604 | </tr> |
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| 1605 | </table> |
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| 1606 | |
|---|
| 1607 | </span><![endif]><span style='font-size:10.0pt;font-family:"Calibri","sans-serif"; |
|---|
| 1608 | mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font: |
|---|
| 1609 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman"; |
|---|
| 1610 | mso-bidi-theme-font:minor-bidi;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1611 | id="Picture_x0020_25" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt; |
|---|
| 1612 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1613 | <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/> |
|---|
| 1614 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1615 | src="Laboratory%20X_files/image008.png" v:shapes="Picture_x0020_25"><![endif]></span></p> |
|---|
| 1616 | |
|---|
| 1617 | <p class=MsoNormal><span class=GramE>noticeably</span> improved (<span |
|---|
| 1618 | class=SpellE>Rwp</span> ~17%). Close inspection (see inset) shows that most of |
|---|
| 1619 | the differences are in the widths of the peaks so we should refine crystallite |
|---|
| 1620 | size and <span class=SpellE>mustrain</span> parameters next.</p> |
|---|
| 1621 | |
|---|
| 1622 | <h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2> |
|---|
| 1623 | |
|---|
| 1624 | <p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1625 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1626 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1627 | minor-latin'>Phases/<span class=SpellE>fap</span></span></b> item in the <b |
|---|
| 1628 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1629 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1630 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and then |
|---|
| 1631 | select the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1632 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1633 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> |
|---|
| 1634 | tab and set the refine flags for both size and <span class=SpellE>mustrain</span>. |
|---|
| 1635 | The window should look like</p> |
|---|
| 1636 | |
|---|
| 1637 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1638 | id="Picture_x0020_20" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:342.75pt; |
|---|
| 1639 | height:274.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1640 | <v:imagedata src="Laboratory%20X_files/image009.png" o:title=""/> |
|---|
| 1641 | </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=366 |
|---|
| 1642 | src="Laboratory%20X_files/image009.png" v:shapes="Picture_x0020_20"><![endif]></span></p> |
|---|
| 1643 | |
|---|
| 1644 | <p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight: |
|---|
| 1645 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1646 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1647 | mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b |
|---|
| 1648 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1649 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1650 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window. |
|---|
| 1651 | Do not be alarmed about how the <span class=SpellE>Rwp</span> jumps around on |
|---|
| 1652 | the progress bar; that is a consequence of how the <span class=SpellE>Levenberg</span>-Marquardt |
|---|
| 1653 | algorithm does a least squares minimization. The result in the end is |
|---|
| 1654 | noticeably better than before (<span class=SpellE>Rwp</span>=11.4%)</p> |
|---|
| 1655 | |
|---|
| 1656 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1657 | id="Picture_x0020_26" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt; |
|---|
| 1658 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1659 | <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/> |
|---|
| 1660 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1661 | src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_26"><![endif]></span></p> |
|---|
| 1662 | |
|---|
| 1663 | <h2><span class=GramE>Step 8.</span> 4<sup>th</sup> Rietveld refinement</h2> |
|---|
| 1664 | |
|---|
| 1665 | <p class=MsoNormal>Now we can refine atom parameters. Select <b |
|---|
| 1666 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1667 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1668 | Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and |
|---|
| 1669 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1670 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1671 | Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab; the <b |
|---|
| 1672 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1673 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1674 | Calibri;mso-bidi-theme-font:minor-latin'>Phase data for <span class=SpellE>fap</span></span></b> |
|---|
| 1675 | window will display</p> |
|---|
| 1676 | |
|---|
| 1677 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1678 | id="Picture_x0020_22" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt; |
|---|
| 1679 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1680 | <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/> |
|---|
| 1681 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1682 | src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_22"><![endif]></span></p> |
|---|
| 1683 | |
|---|
| 1684 | <p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1685 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1686 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1687 | minor-latin'>refine</span></b> column header; a new window will show <b |
|---|
| 1688 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1689 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1690 | Calibri;mso-bidi-theme-font:minor-latin'>Refinement controls</span></b></p> |
|---|
| 1691 | |
|---|
| 1692 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1693 | id="Picture_x0020_23" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:259.5pt; |
|---|
| 1694 | height:252pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1695 | <v:imagedata src="Laboratory%20X_files/image012.png" o:title=""/> |
|---|
| 1696 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336 |
|---|
| 1697 | src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_23"><![endif]></span></p> |
|---|
| 1698 | |
|---|
| 1699 | <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1700 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1701 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1702 | minor-latin'>X - coordinates</span></b> and <b style='mso-bidi-font-weight: |
|---|
| 1703 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1704 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1705 | mso-bidi-theme-font:minor-latin'>U - thermal parameters</span></b> and press <b |
|---|
| 1706 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1707 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1708 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The <b |
|---|
| 1709 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1710 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1711 | Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab will show new <b |
|---|
| 1712 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1713 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1714 | Calibri;mso-bidi-theme-font:minor-latin'>refine</span></b> flags</p> |
|---|
| 1715 | |
|---|
| 1716 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1717 | id="Picture_x0020_24" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt; |
|---|
| 1718 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1719 | <v:imagedata src="Laboratory%20X_files/image013.png" o:title=""/> |
|---|
| 1720 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1721 | src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_24"><![endif]></span></p> |
|---|
| 1722 | |
|---|
| 1723 | <p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight: |
|---|
| 1724 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1725 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1726 | mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item on the <b |
|---|
| 1727 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1728 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1729 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window. |
|---|
| 1730 | The result is a bit better (<span class=SpellE>Rwp</span>=10.20%) and the plot |
|---|
| 1731 | is pretty much the same as before</p> |
|---|
| 1732 | |
|---|
| 1733 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1734 | id="_x0000_i1033" type="#_x0000_t75" style='width:525pt;height:450pt; |
|---|
| 1735 | visibility:visible;mso-wrap-style:square'> |
|---|
| 1736 | <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/> |
|---|
| 1737 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1738 | src="Laboratory%20X_files/image014.png" v:shapes="_x0000_i1033"><![endif]></span></p> |
|---|
| 1739 | |
|---|
| 1740 | <p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p> |
|---|
| 1741 | |
|---|
| 1742 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1743 | id="Picture_x0020_28" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt; |
|---|
| 1744 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1745 | <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/> |
|---|
| 1746 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1747 | src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_28"><![endif]></span></p> |
|---|
| 1748 | |
|---|
| 1749 | <p class=MsoNormal>The refinement is now essentially complete. The file <span |
|---|
| 1750 | class=SpellE>fap.lst</span> has the result of the last cycle of refinement with |
|---|
| 1751 | values and <span class=SpellE>esds</span> for all the parameters</p> |
|---|
| 1752 | |
|---|
| 1753 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement |
|---|
| 1754 | results:<br> |
|---|
| 1755 | ---------------------------------------------------------------------------------------------------<br> |
|---|
| 1756 | Number of function calls: 12<span style='mso-spacerun:yes'> </span>Number of |
|---|
| 1757 | observations:<span style='mso-spacerun:yes'> </span>5751<span |
|---|
| 1758 | style='mso-spacerun:yes'> </span>Number of parameters:<span |
|---|
| 1759 | style='mso-spacerun:yes'> </span>34<br> |
|---|
| 1760 | Refinement time =<span style='mso-spacerun:yes'> </span>18.062s,<span |
|---|
| 1761 | style='mso-spacerun:yes'> </span>4.516s/cycle, for 4 cycles<br> |
|---|
| 1762 | <span class=SpellE>wRp</span> =<span style='mso-spacerun:yes'> </span>10.20%, |
|---|
| 1763 | chi**2 =<span style='mso-spacerun:yes'> </span>18996.3, reduced chi**2 |
|---|
| 1764 | =<span style='mso-spacerun:yes'> </span>3.32<br> |
|---|
| 1765 | <span class=SpellE>arning</span>: invalid value encountered in divide<br> |
|---|
| 1766 | <br> |
|---|
| 1767 | Phases:<br> |
|---|
| 1768 | Result for phase:<span style='mso-spacerun:yes'> </span><span class=SpellE>fap</span><br> |
|---|
| 1769 | Reciprocal metric tensor:<br> |
|---|
| 1770 | <span style='mso-spacerun:yes'> </span>names :<span style='mso-spacerun:yes'> |
|---|
| 1771 | </span><span style='mso-spacerun:yes'> </span>A11<span |
|---|
| 1772 | style='mso-spacerun:yes'> </span>A22<span |
|---|
| 1773 | style='mso-spacerun:yes'> </span>A33<span |
|---|
| 1774 | style='mso-spacerun:yes'> </span>A12<span |
|---|
| 1775 | style='mso-spacerun:yes'> </span>A13<span |
|---|
| 1776 | style='mso-spacerun:yes'> </span>A23<br> |
|---|
| 1777 | <span style='mso-spacerun:yes'> </span>values:<span |
|---|
| 1778 | style='mso-spacerun:yes'> </span>0.015177579<span |
|---|
| 1779 | style='mso-spacerun:yes'> </span>0.015177579<span |
|---|
| 1780 | style='mso-spacerun:yes'> </span>0.021087097<span |
|---|
| 1781 | style='mso-spacerun:yes'> </span>0.015177579<span |
|---|
| 1782 | style='mso-spacerun:yes'> </span>0.000000000<span |
|---|
| 1783 | style='mso-spacerun:yes'> </span>0.000000000<br> |
|---|
| 1784 | <span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span |
|---|
| 1785 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
|---|
| 1786 | </span>0.000000312<span style='mso-spacerun:yes'> |
|---|
| 1787 | </span>0.000000250<br> |
|---|
| 1788 | New unit cell:<br> |
|---|
| 1789 | <span style='mso-spacerun:yes'> </span>names :<span |
|---|
| 1790 | style='mso-spacerun:yes'> </span>a<span |
|---|
| 1791 | style='mso-spacerun:yes'> </span>b<span |
|---|
| 1792 | style='mso-spacerun:yes'> </span>c<span |
|---|
| 1793 | style='mso-spacerun:yes'> </span>alpha<span |
|---|
| 1794 | style='mso-spacerun:yes'> </span>beta<span |
|---|
| 1795 | style='mso-spacerun:yes'> </span>gamma<span |
|---|
| 1796 | style='mso-spacerun:yes'> </span>Volume<br> |
|---|
| 1797 | <span style='mso-spacerun:yes'> </span>values:<span |
|---|
| 1798 | style='mso-spacerun:yes'> </span>9.372773<span style='mso-spacerun:yes'> |
|---|
| 1799 | </span>9.372773<span style='mso-spacerun:yes'> </span>6.886390<span |
|---|
| 1800 | style='mso-spacerun:yes'> </span>90.0000<span style='mso-spacerun:yes'> |
|---|
| 1801 | </span>90.0000<span style='mso-spacerun:yes'> </span>120.0000<span |
|---|
| 1802 | style='mso-spacerun:yes'> </span>523.912<br> |
|---|
| 1803 | <span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span |
|---|
| 1804 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
|---|
| 1805 | </span>0.000185<span style='mso-spacerun:yes'> |
|---|
| 1806 | </span>0.000041<span style='mso-spacerun:yes'> </span><span |
|---|
| 1807 | style='mso-spacerun:yes'> </span>0.008<br> |
|---|
| 1808 | <br> |
|---|
| 1809 | Atoms:<br> |
|---|
| 1810 | <span style='mso-spacerun:yes'> </span>name<span |
|---|
| 1811 | style='mso-spacerun:yes'> </span>x<span style='mso-spacerun:yes'> |
|---|
| 1812 | </span>y<span style='mso-spacerun:yes'> </span>z<span |
|---|
| 1813 | style='mso-spacerun:yes'> </span><span class=SpellE>frac</span><span |
|---|
| 1814 | style='mso-spacerun:yes'> </span><span class=SpellE>Uiso</span><span |
|---|
| 1815 | style='mso-spacerun:yes'> </span>U11<span style='mso-spacerun:yes'> |
|---|
| 1816 | </span>U22<span style='mso-spacerun:yes'> </span>U33<span |
|---|
| 1817 | style='mso-spacerun:yes'> </span>U12<span style='mso-spacerun:yes'> |
|---|
| 1818 | </span>U13<span style='mso-spacerun:yes'> </span>U23<br> |
|---|
| 1819 | ---------------------------------------------------------------------------------------------------<br> |
|---|
| 1820 | <span style='mso-spacerun:yes'> </span>CA1<span style='mso-spacerun:yes'> |
|---|
| 1821 | </span><span class=SpellE>Ca</span>:<br> |
|---|
| 1822 | values:<span style='mso-spacerun:yes'> </span>0.33333<span |
|---|
| 1823 | style='mso-spacerun:yes'> </span>0.66667<span style='mso-spacerun:yes'> |
|---|
| 1824 | </span>0.00176<span style='mso-spacerun:yes'> </span>1.000 0.00811<br> |
|---|
| 1825 | sig<span style='mso-spacerun:yes'> </span>:<span |
|---|
| 1826 | style='mso-spacerun:yes'> </span>0.00029<span |
|---|
| 1827 | style='mso-spacerun:yes'> </span>0.00036<br> |
|---|
| 1828 | <span style='mso-spacerun:yes'> </span>CA2<span style='mso-spacerun:yes'> |
|---|
| 1829 | </span><span class=SpellE>Ca</span>:<br> |
|---|
| 1830 | values:<span style='mso-spacerun:yes'> </span>0.24157<span |
|---|
| 1831 | style='mso-spacerun:yes'> </span>0.99219<span style='mso-spacerun:yes'> |
|---|
| 1832 | </span>0.25000<span style='mso-spacerun:yes'> </span>1.000 0.00723<br> |
|---|
| 1833 | sig<span style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
|---|
| 1834 | </span>0.00015<span style='mso-spacerun:yes'> </span>0.00019<span |
|---|
| 1835 | style='mso-spacerun:yes'> </span>0.00028<br> |
|---|
| 1836 | <span style='mso-spacerun:yes'> </span>P3<span |
|---|
| 1837 | style='mso-spacerun:yes'> </span>P:<br> |
|---|
| 1838 | values:<span style='mso-spacerun:yes'> </span>0.39688<span |
|---|
| 1839 | style='mso-spacerun:yes'> </span>0.36762<span style='mso-spacerun:yes'> |
|---|
| 1840 | </span>0.25000<span style='mso-spacerun:yes'> </span>1.000 0.00759<br> |
|---|
| 1841 | sig<span style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
|---|
| 1842 | </span>0.00020<span style='mso-spacerun:yes'> </span>0.00019<span |
|---|
| 1843 | style='mso-spacerun:yes'> </span>0.00040<br> |
|---|
| 1844 | <span style='mso-spacerun:yes'> </span>F4<span |
|---|
| 1845 | style='mso-spacerun:yes'> </span>F:<br> |
|---|
| 1846 | values:<span style='mso-spacerun:yes'> </span>0.00000<span |
|---|
| 1847 | style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> |
|---|
| 1848 | </span>0.25000<span style='mso-spacerun:yes'> </span>1.000 0.01668<br> |
|---|
| 1849 | sig<span style='mso-spacerun:yes'> </span>:<span |
|---|
| 1850 | style='mso-spacerun:yes'> </span>0.00137<br> |
|---|
| 1851 | <span style='mso-spacerun:yes'> </span>O5<span |
|---|
| 1852 | style='mso-spacerun:yes'> </span>O:<br> |
|---|
| 1853 | values:<span style='mso-spacerun:yes'> </span>0.32553<span |
|---|
| 1854 | style='mso-spacerun:yes'> </span>0.48512<span style='mso-spacerun:yes'> |
|---|
| 1855 | </span>0.25000<span style='mso-spacerun:yes'> </span>1.000 0.00811<br> |
|---|
| 1856 | sig<span style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
|---|
| 1857 | </span>0.00042<span style='mso-spacerun:yes'> </span>0.00043<span |
|---|
| 1858 | style='mso-spacerun:yes'> </span>0.00104<br> |
|---|
| 1859 | <span style='mso-spacerun:yes'> </span>O6<span |
|---|
| 1860 | style='mso-spacerun:yes'> </span>O:<br> |
|---|
| 1861 | values:<span style='mso-spacerun:yes'> </span>0.58982<span |
|---|
| 1862 | style='mso-spacerun:yes'> </span>0.46887<span style='mso-spacerun:yes'> |
|---|
| 1863 | </span>0.25000<span style='mso-spacerun:yes'> </span>1.000 0.01071<br> |
|---|
| 1864 | sig<span style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
|---|
| 1865 | </span>0.00044<span style='mso-spacerun:yes'> </span>0.00047<span |
|---|
| 1866 | style='mso-spacerun:yes'> </span>0.00110<br> |
|---|
| 1867 | <span style='mso-spacerun:yes'> </span>O7<span |
|---|
| 1868 | style='mso-spacerun:yes'> </span>O:<br> |
|---|
| 1869 | values:<span style='mso-spacerun:yes'> </span>0.33994<span |
|---|
| 1870 | style='mso-spacerun:yes'> </span>0.25894<span style='mso-spacerun:yes'> |
|---|
| 1871 | </span>0.07098<span style='mso-spacerun:yes'> </span>1.000 0.01035<br> |
|---|
| 1872 | sig<span style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
|---|
| 1873 | </span>0.00035<span style='mso-spacerun:yes'> </span>0.00034<span |
|---|
| 1874 | style='mso-spacerun:yes'> </span>0.00034<span |
|---|
| 1875 | style='mso-spacerun:yes'> </span>0.00077<br> |
|---|
| 1876 | <br> |
|---|
| 1877 | Phase:<span style='mso-spacerun:yes'> </span><span class=SpellE>fap</span><span |
|---|
| 1878 | style='mso-spacerun:yes'> </span>in histogram:<span style='mso-spacerun:yes'> |
|---|
| 1879 | </span>PWDR FAP.XRA: BANK1<br> |
|---|
| 1880 | ---------------------------------------------------------------------------------------------------<br> |
|---|
| 1881 | Final refinement RF, RF^2 = 3.27%, 7.65% on 325 reflections<br> |
|---|
| 1882 | <br> |
|---|
| 1883 | Size model:<span style='mso-spacerun:yes'> </span>isotropic |
|---|
| 1884 | equatorial:<span style='mso-spacerun:yes'> </span>0.400, sig:<span |
|---|
| 1885 | style='mso-spacerun:yes'> </span>0.070 LG mix <span class=SpellE>coeff</span>.:<span |
|---|
| 1886 | style='mso-spacerun:yes'> </span>1.0000<br> |
|---|
| 1887 | <br> |
|---|
| 1888 | <span class=SpellE>Mustrain</span> model: isotropic equatorial:<span |
|---|
| 1889 | style='mso-spacerun:yes'> </span>966.1, sig:<span |
|---|
| 1890 | style='mso-spacerun:yes'> </span>25.3 LG mix <span class=SpellE>coeff</span>.:<span |
|---|
| 1891 | style='mso-spacerun:yes'> </span>1.0000<br> |
|---|
| 1892 | <br> |
|---|
| 1893 | Histogram:<span style='mso-spacerun:yes'> </span>PWDR FAP.XRA: BANK1<span |
|---|
| 1894 | style='mso-spacerun:yes'> </span>histogram Id:<span style='mso-spacerun:yes'> |
|---|
| 1895 | </span>0<br> |
|---|
| 1896 | ---------------------------------------------------------------------------------------------------<br> |
|---|
| 1897 | Final refinement <span class=SpellE>wRp</span> = 10.20% on 5751 observations in |
|---|
| 1898 | this histogram<br> |
|---|
| 1899 | Instrument type:<span style='mso-spacerun:yes'> </span>Bragg-Brentano<br> |
|---|
| 1900 | <br> |
|---|
| 1901 | Sample Parameters:<br> |
|---|
| 1902 | names :<span style='mso-spacerun:yes'> </span>Scale<span |
|---|
| 1903 | style='mso-spacerun:yes'> </span>Shift<span style='mso-spacerun:yes'> |
|---|
| 1904 | </span>Transparency<br> |
|---|
| 1905 | values:<span style='mso-spacerun:yes'> </span>42.2328<span |
|---|
| 1906 | style='mso-spacerun:yes'> </span>67.4518<span |
|---|
| 1907 | style='mso-spacerun:yes'> </span>0.0000<br> |
|---|
| 1908 | sig<span style='mso-spacerun:yes'> </span>:<span |
|---|
| 1909 | style='mso-spacerun:yes'> </span>0.1416<span |
|---|
| 1910 | style='mso-spacerun:yes'> </span>0.3528<br> |
|---|
| 1911 | <br> |
|---|
| 1912 | Background function:<span style='mso-spacerun:yes'> </span>log interpolate<br> |
|---|
| 1913 | value :<span style='mso-spacerun:yes'> </span>623.3<span |
|---|
| 1914 | style='mso-spacerun:yes'> </span>404.2<span style='mso-spacerun:yes'> |
|---|
| 1915 | </span>262.4<span style='mso-spacerun:yes'> </span>153.8<span |
|---|
| 1916 | style='mso-spacerun:yes'> </span>104.4<span style='mso-spacerun:yes'> |
|---|
| 1917 | </span>71.28<span style='mso-spacerun:yes'> </span>50.69<span |
|---|
| 1918 | style='mso-spacerun:yes'> </span>49.62<span style='mso-spacerun:yes'> |
|---|
| 1919 | </span>61.33<br> |
|---|
| 1920 | sig<span style='mso-spacerun:yes'> </span>:<span |
|---|
| 1921 | style='mso-spacerun:yes'> </span>5.265<span style='mso-spacerun:yes'> |
|---|
| 1922 | </span>3.069<span style='mso-spacerun:yes'> </span>2.323<span |
|---|
| 1923 | style='mso-spacerun:yes'> </span>1.753<span style='mso-spacerun:yes'> |
|---|
| 1924 | </span>1.311<span style='mso-spacerun:yes'> </span>0.9978<span |
|---|
| 1925 | style='mso-spacerun:yes'> </span>0.9045<span style='mso-spacerun:yes'> |
|---|
| 1926 | </span>1.121<span style='mso-spacerun:yes'> </span>1.425<o:p></o:p></span></p> |
|---|
| 1927 | |
|---|
| 1928 | <h2><span class=GramE>Step 9.</span> Draw the structure</h2> |
|---|
| 1929 | |
|---|
| 1930 | <p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup> |
|---|
| 1931 | ions as tetrahedra and the <span class=SpellE>Ca</span> and F atoms as balls. |
|---|
| 1932 | Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1933 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1934 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span |
|---|
| 1935 | class=SpellE>fap</span></span></b> in <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1936 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1937 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1938 | minor-latin'>GSAS-II data tree</span></b> and selecting the <b |
|---|
| 1939 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1940 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1941 | Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab. The <b |
|---|
| 1942 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1943 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1944 | Calibri;mso-bidi-theme-font:minor-latin'>Phase data for <span class=SpellE>fap</span></span></b> |
|---|
| 1945 | window shows <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1946 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1947 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Drawing |
|---|
| 1948 | controls</span></b></p> |
|---|
| 1949 | |
|---|
| 1950 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1951 | id="Picture_x0020_27" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:274.5pt; |
|---|
| 1952 | height:260.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1953 | <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/> |
|---|
| 1954 | </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=347 |
|---|
| 1955 | src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_27"><![endif]></span></p> |
|---|
| 1956 | |
|---|
| 1957 | <p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b |
|---|
| 1958 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1959 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1960 | Calibri;mso-bidi-theme-font:minor-latin'>fap</span></b></span> showing some |
|---|
| 1961 | balls in various colors.</p> |
|---|
| 1962 | |
|---|
| 1963 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1964 | id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:413.25pt; |
|---|
| 1965 | height:339pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1966 | <v:imagedata src="Laboratory%20X_files/image017.png" o:title=""/> |
|---|
| 1967 | </v:shape><![endif]--><![if !vml]><img border=0 width=551 height=452 |
|---|
| 1968 | src="Laboratory%20X_files/image018.png" v:shapes="Picture_x0020_1"><![endif]></span></p> |
|---|
| 1969 | |
|---|
| 1970 | <p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight: |
|---|
| 1971 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1972 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1973 | mso-bidi-theme-font:minor-latin'>Drawing controls; </span></b>you can change |
|---|
| 1974 | them to change the how the structure is displayed. Set the <b style='mso-bidi-font-weight: |
|---|
| 1975 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1976 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1977 | mso-bidi-theme-font:minor-latin'>Show unit cell?</span></b> <span class=GramE>check</span> |
|---|
| 1978 | box if needed (the drawing will show the unit cell edges) and then press the <b |
|---|
| 1979 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1980 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1981 | Calibri;mso-bidi-theme-font:minor-latin'>Draw atoms</span></b> tab; this will |
|---|
| 1982 | show the list of atoms that are drawn in the picture.</p> |
|---|
| 1983 | |
|---|
| 1984 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1985 | id="Picture_x0020_29" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt; |
|---|
| 1986 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1987 | <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/> |
|---|
| 1988 | </v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300 |
|---|
| 1989 | src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_29"><![endif]></span></p> |
|---|
| 1990 | |
|---|
| 1991 | <p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight: |
|---|
| 1992 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1993 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1994 | mso-bidi-theme-font:minor-latin'>Atoms</span></b> table; there are columns that |
|---|
| 1995 | allow you to change how the atoms are displayed, their labels and their color |
|---|
| 1996 | all controlled on an atom-by-atom basis. Now if the contents of the <b |
|---|
| 1997 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1998 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1999 | Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table change (e.g. by |
|---|
| 2000 | refinement) then you must manually update the <b style='mso-bidi-font-weight: |
|---|
| 2001 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2002 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 2003 | mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> table by erasing all the |
|---|
| 2004 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2005 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2006 | Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>. They are then |
|---|
| 2007 | automatically refreshed from the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2008 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2009 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2010 | minor-latin'>Atoms</span></b> table with the new values. Do this by selecting |
|---|
| 2011 | all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2012 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2013 | Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>; double click |
|---|
| 2014 | the blank in the upper left corner of the table. All atoms will be highlighted |
|---|
| 2015 | in dark gray. Then press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2016 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2017 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2018 | minor-latin'>Edit/Delete atoms</span></b> in the <b style='mso-bidi-font-weight: |
|---|
| 2019 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2020 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 2021 | mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. All the atoms will |
|---|
| 2022 | vanish and then reappear with updated values. Now we can draw the structure |
|---|
| 2023 | assured that we are using the final result from the refinement. </p> |
|---|
| 2024 | |
|---|
| 2025 | <p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub> |
|---|
| 2026 | tetrahedra and balls for the F and <span class=SpellE>Ca</span> atoms in a unit |
|---|
| 2027 | cell box (the box should already be visible) do the following steps:</p> |
|---|
| 2028 | |
|---|
| 2029 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2030 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 2031 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 2032 | all the atoms in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2033 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2034 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2035 | minor-latin'>Draw Atoms</span></b> tab by double clicking in upper left corner |
|---|
| 2036 | box of the table. All atoms in the table are then displayed in dark gray and |
|---|
| 2037 | they all are green on the drawing indicating their selection.</p> |
|---|
| 2038 | |
|---|
| 2039 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2040 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 2041 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 2042 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2043 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2044 | Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill unit cell</span></b> from |
|---|
| 2045 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2046 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2047 | Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. The |
|---|
| 2048 | drawing will show the unit cell filled with atoms in positions equivalent to |
|---|
| 2049 | the original set and the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2050 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2051 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2052 | minor-latin'>Draw Atoms</span></b> table will have all of them listed. The <span |
|---|
| 2053 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2054 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 2055 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Sym</span></b></span><b |
|---|
| 2056 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2057 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2058 | Calibri;mso-bidi-theme-font:minor-latin'> Op</span></b> column in the table |
|---|
| 2059 | shows the symmetry operator number and unit cell translation used to generate |
|---|
| 2060 | that position.</p> |
|---|
| 2061 | |
|---|
| 2062 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2063 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 2064 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Double |
|---|
| 2065 | click on the column label <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2066 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2067 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2068 | minor-latin'>Type</span></b>. A small dialog window will appear with a list of |
|---|
| 2069 | element types in this structure. Select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2070 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2071 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2072 | minor-latin'>P</span></b> by checking the box and then press <b |
|---|
| 2073 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2074 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2075 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. All the <b |
|---|
| 2076 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2077 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2078 | Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atoms will be bright |
|---|
| 2079 | green and they will be highlighted in dark gray in the table</p> |
|---|
| 2080 | |
|---|
| 2081 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2082 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 2083 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 2084 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2085 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2086 | Calibri;mso-bidi-theme-font:minor-latin'>Edit/Fill CN-sphere</span></b> in the <b |
|---|
| 2087 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2088 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2089 | Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. Each <b |
|---|
| 2090 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2091 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2092 | Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will now have its |
|---|
| 2093 | full complement of 4 O atoms.</p> |
|---|
| 2094 | |
|---|
| 2095 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2096 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
|---|
| 2097 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Repeat |
|---|
| 2098 | step 3 to select all the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2099 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2100 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2101 | minor-latin'>P</span></b> atoms again.</p> |
|---|
| 2102 | |
|---|
| 2103 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2104 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span |
|---|
| 2105 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 2106 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2107 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2108 | Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> from the <b |
|---|
| 2109 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2110 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2111 | Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A small |
|---|
| 2112 | dialog bow will appear with a list of possible atom drawing styles. Notice the |
|---|
| 2113 | first one is blank; that will cause the atom to not be drawn. Select <b |
|---|
| 2114 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2115 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2116 | Calibri;mso-bidi-theme-font:minor-latin'>polyhedral</span></b> and press <b |
|---|
| 2117 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2118 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2119 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Each <b |
|---|
| 2120 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2121 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2122 | Calibri;mso-bidi-theme-font:minor-latin'>P</span></b> atom will be drawn as a |
|---|
| 2123 | brass colored polyhedron (with too many faces to be a tetrahedron because a |
|---|
| 2124 | nearby <span class=SpellE>Ca</span> atom was included this will be fixed in a |
|---|
| 2125 | moment).</p> |
|---|
| 2126 | |
|---|
| 2127 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2128 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span |
|---|
| 2129 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Now |
|---|
| 2130 | <span class=GramE>do step</span> 3 yet again but this time select the <b |
|---|
| 2131 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2132 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2133 | Calibri;mso-bidi-theme-font:minor-latin'>O</span></b> atoms.</p> |
|---|
| 2134 | |
|---|
| 2135 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2136 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span |
|---|
| 2137 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 2138 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2139 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2140 | Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom style</span></b> and pick |
|---|
| 2141 | the blank entry and press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2142 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2143 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2144 | minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span |
|---|
| 2145 | class=SpellE>polyhedra</span> and the <span class=SpellE>Ca</span> and F atoms.</p> |
|---|
| 2146 | |
|---|
| 2147 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2148 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span |
|---|
| 2149 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 2150 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2151 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2152 | Calibri;mso-bidi-theme-font:minor-latin'>Drawing Options</span></b> tab and |
|---|
| 2153 | change the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2154 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 2155 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond |
|---|
| 2156 | search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2157 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2158 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2159 | minor-latin'>0.80</span></b> and press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2160 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2161 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2162 | minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will |
|---|
| 2163 | immediately change to tetrahedra.</p> |
|---|
| 2164 | |
|---|
| 2165 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2166 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span |
|---|
| 2167 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>You |
|---|
| 2168 | can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2169 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 2170 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>van |
|---|
| 2171 | der Waals scale</span></b> to make all the balls any size you desire.</p> |
|---|
| 2172 | |
|---|
| 2173 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2174 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span |
|---|
| 2175 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>If |
|---|
| 2176 | you dont like the fact that both <span class=SpellE>Ca</span> and F are in a |
|---|
| 2177 | very similar green, you can change this. Select the <b style='mso-bidi-font-weight: |
|---|
| 2178 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2179 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 2180 | mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> tab, then do step 3 |
|---|
| 2181 | selecting the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 2182 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2183 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2184 | minor-latin'>Ca</span></b></span> atoms.</p> |
|---|
| 2185 | |
|---|
| 2186 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 2187 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span |
|---|
| 2188 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 2189 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2190 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2191 | Calibri;mso-bidi-theme-font:minor-latin'>Edit/Atom color</span></b> in the <b |
|---|
| 2192 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2193 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2194 | Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> menu. A color |
|---|
| 2195 | selection dialog box will appear (NB: this dialog is operating system dependent |
|---|
| 2196 | we will assume you are using a Windows7 machine). The dialog box looks like |
|---|
| 2197 | (I pressed <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2198 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 2199 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Define |
|---|
| 2200 | Custom Colors</span></b>)</p> |
|---|
| 2201 | |
|---|
| 2202 | <p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2203 | id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt; |
|---|
| 2204 | height:245.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2205 | <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/> |
|---|
| 2206 | </v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327 |
|---|
| 2207 | src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p> |
|---|
| 2208 | |
|---|
| 2209 | <p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is |
|---|
| 2210 | to either a) choose your color by finding it in <b style='mso-bidi-font-weight: |
|---|
| 2211 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2212 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 2213 | mso-bidi-theme-font:minor-latin'>Basic colors</span></b> and then press <b |
|---|
| 2214 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2215 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2216 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b> or b) press <b |
|---|
| 2217 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2218 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2219 | Calibri;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move |
|---|
| 2220 | the cross around on the spectrum display, set the vertical slider for the |
|---|
| 2221 | luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 2222 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2223 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2224 | minor-latin'>ColorSolid</span></b></span> will show the result), and then press |
|---|
| 2225 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2226 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2227 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The drawing will now |
|---|
| 2228 | show that color for the atoms and the color will appear in the <b |
|---|
| 2229 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2230 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2231 | Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b> table. If you |
|---|
| 2232 | dont like your colors select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2233 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2234 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2235 | minor-latin'>Edit/Reset atom colors</span></b> to put them back to their |
|---|
| 2236 | default colors. In my drawing Ive made the <span class=SpellE>Ca</span> atoms |
|---|
| 2237 | a medium gray</p> |
|---|
| 2238 | |
|---|
| 2239 | <p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2240 | id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt; |
|---|
| 2241 | height:372pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2242 | <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/> |
|---|
| 2243 | </v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496 |
|---|
| 2244 | src="Laboratory%20X_files/image022.png" v:shapes="Picture_x0020_288"><![endif]></span></p> |
|---|
| 2245 | |
|---|
| 2246 | <h2><span class=GramE>Step 10.</span> Calculate bond distances and angles</h2> |
|---|
| 2247 | |
|---|
| 2248 | <p class=MsoNormal>GSAS-II will compute all the distances and angles among all |
|---|
| 2249 | the atoms you select in the Atoms table with controls on the range of atom-atom |
|---|
| 2250 | distances to consider either globally or by atom type. </p> |
|---|
| 2251 | |
|---|
| 2252 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
|---|
| 2253 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 2254 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>To |
|---|
| 2255 | start select the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2256 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 2257 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> |
|---|
| 2258 | tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2259 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2260 | Calibri;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p> |
|---|
| 2261 | |
|---|
| 2262 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
|---|
| 2263 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 2264 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 2265 | the first <span class=SpellE>Ca</span> atoms by clicking on its row label (<span |
|---|
| 2266 | class=GramE>an</span> <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2267 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2268 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2269 | minor-latin'>0</span></b>). Add to the selection the other <span class=SpellE>Ca</span> |
|---|
| 2270 | atom and the P atom in the same way with the Ctrl key down; all will be |
|---|
| 2271 | highlighted in dark gray.</p> |
|---|
| 2272 | |
|---|
| 2273 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
|---|
| 2274 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 2275 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 2276 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2277 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2278 | Calibri;mso-bidi-theme-font:minor-latin'>Compute/Distances Angles</span></b> |
|---|
| 2279 | from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2280 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2281 | Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu. A small dialog |
|---|
| 2282 | box will appear</p> |
|---|
| 2283 | |
|---|
| 2284 | <p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2285 | id="Picture_x0020_289" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt; |
|---|
| 2286 | height:193.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2287 | <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/> |
|---|
| 2288 | </v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258 |
|---|
| 2289 | src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_289"><![endif]></span></p> |
|---|
| 2290 | |
|---|
| 2291 | <p class=MsoNormal style='margin-left:.25in'>Here you have individual controls |
|---|
| 2292 | on various atom radii to consider for both distance and angle calculations as |
|---|
| 2293 | well as global search factors. Considering our experience with drawing the PO<sub>4</sub> |
|---|
| 2294 | tetrahedra the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2295 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 2296 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Bond</span></b> |
|---|
| 2297 | and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2298 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2299 | Calibri;mso-bidi-theme-font:minor-latin'>Angle search factors</span></b> may be |
|---|
| 2300 | too large for this case. Change both to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2301 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2302 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2303 | minor-latin'>0.8</span></b> and press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2304 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2305 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2306 | minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted |
|---|
| 2307 | tables of individual atom distances and angles with <span class=SpellE>esds</span> |
|---|
| 2308 | as appropriate for the two <span class=SpellE>Ca</span> atoms and the P atom.</p> |
|---|
| 2309 | |
|---|
| 2310 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br> |
|---|
| 2311 | <span style='mso-spacerun:yes'> </span>Interatomic Distances and Angles for |
|---|
| 2312 | phase <span class=SpellE>fap</span><br> |
|---|
| 2313 | ********************************************************************************<br> |
|---|
| 2314 | <br> |
|---|
| 2315 | <span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br> |
|---|
| 2316 | <span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span> |
|---|
| 2317 | primitive hexagonal<br> |
|---|
| 2318 | <span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br> |
|---|
| 2319 | <span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br> |
|---|
| 2320 | <span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br> |
|---|
| 2321 | <br> |
|---|
| 2322 | <span style='mso-spacerun:yes'> </span>The equivalent positions are:<br> |
|---|
| 2323 | <span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'> |
|---|
| 2324 | </span>X ,<span style='mso-spacerun:yes'> </span>Y ,<span |
|---|
| 2325 | style='mso-spacerun:yes'> </span>Z<span |
|---|
| 2326 | style='mso-spacerun:yes'> </span>( 2)<span |
|---|
| 2327 | style='mso-spacerun:yes'> </span>X-Y,<span style='mso-spacerun:yes'> |
|---|
| 2328 | </span>X ,1/2+Z<br> |
|---|
| 2329 | <span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'> |
|---|
| 2330 | </span>-Y ,<span style='mso-spacerun:yes'> </span>X-Y,<span |
|---|
| 2331 | style='mso-spacerun:yes'> </span>Z<span |
|---|
| 2332 | style='mso-spacerun:yes'> </span>( 4)<span |
|---|
| 2333 | style='mso-spacerun:yes'> </span>-X ,<span style='mso-spacerun:yes'> |
|---|
| 2334 | </span>-Y ,1/2+Z<br> |
|---|
| 2335 | <span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'> |
|---|
| 2336 | </span>Y-X,<span style='mso-spacerun:yes'> </span>-X ,<span |
|---|
| 2337 | style='mso-spacerun:yes'> </span>Z<span |
|---|
| 2338 | style='mso-spacerun:yes'> </span>( 6)<span |
|---|
| 2339 | style='mso-spacerun:yes'> </span>Y ,<span style='mso-spacerun:yes'> |
|---|
| 2340 | </span>Y-X,1/2+Z<br> |
|---|
| 2341 | <br> |
|---|
| 2342 | <br> |
|---|
| 2343 | <span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773 |
|---|
| 2344 | c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span |
|---|
| 2345 | class=GramE>gamma</span> = 120. Volume = 523.912(8)<br> |
|---|
| 2346 | <br> |
|---|
| 2347 | <span style='mso-spacerun:yes'> </span>Distances & angles <span |
|---|
| 2348 | class=GramE>for<span style='mso-spacerun:yes'> </span>CA1</span><span |
|---|
| 2349 | style='mso-spacerun:yes'> </span>at<span style='mso-spacerun:yes'> |
|---|
| 2350 | </span>0.333333<span style='mso-spacerun:yes'> </span>0.666667 0.00176(29)<br> |
|---|
| 2351 | ********************************************************************************<br> |
|---|
| 2352 | <span style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
|---|
| 2353 | </span>cell +(sym. op.)<span style='mso-spacerun:yes'> </span><span |
|---|
| 2354 | class=GramE>dist.</span><span style='mso-spacerun:yes'> </span>CA1<span |
|---|
| 2355 | style='mso-spacerun:yes'> </span><span class=SpellE>CA1</span><span |
|---|
| 2356 | style='mso-spacerun:yes'> </span>O5<span |
|---|
| 2357 | style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span |
|---|
| 2358 | style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span |
|---|
| 2359 | style='mso-spacerun:yes'> </span>O6<span |
|---|
| 2360 | style='mso-spacerun:yes'> </span><span class=SpellE>O6</span><br> |
|---|
| 2361 | <span style='mso-spacerun:yes'> </span>CA1<span style='mso-spacerun:yes'> |
|---|
| 2362 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2363 | style='mso-spacerun:yes'> </span>-2)<span style='mso-spacerun:yes'> |
|---|
| 2364 | </span>3.4674(30)<br> |
|---|
| 2365 | <span style='mso-spacerun:yes'> </span>CA1<span style='mso-spacerun:yes'> |
|---|
| 2366 | </span>[ 0 1 1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2367 | style='mso-spacerun:yes'> </span>-2)<span style='mso-spacerun:yes'> |
|---|
| 2368 | </span>3.4190(14)<span style='mso-spacerun:yes'> </span>180.000<br> |
|---|
| 2369 | <span style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
|---|
| 2370 | </span>[ 0 0 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2371 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2372 | </span>2.3872(28)<span style='mso-spacerun:yes'> </span>135.73(14)<span |
|---|
| 2373 | style='mso-spacerun:yes'> </span>44.27(14)<br> |
|---|
| 2374 | <span style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
|---|
| 2375 | </span>[ 1 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2376 | style='mso-spacerun:yes'> </span>3)<span style='mso-spacerun:yes'> |
|---|
| 2377 | </span>2.3872(3)<span style='mso-spacerun:yes'> </span>135.73(14)<span |
|---|
| 2378 | style='mso-spacerun:yes'> </span>44.27(14)<span style='mso-spacerun:yes'> |
|---|
| 2379 | </span>74.38(21)<br> |
|---|
| 2380 | <span style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
|---|
| 2381 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2382 | style='mso-spacerun:yes'> </span>5)<span style='mso-spacerun:yes'> |
|---|
| 2383 | </span>2.3872(3)<span style='mso-spacerun:yes'> </span>135.73(14)<span |
|---|
| 2384 | style='mso-spacerun:yes'> </span>44.27(14)<span style='mso-spacerun:yes'> |
|---|
| 2385 | </span>74.38(21)<span style='mso-spacerun:yes'> </span>74.38(21)<br> |
|---|
| 2386 | <span style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
|---|
| 2387 | </span>[ 0 0-1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2388 | style='mso-spacerun:yes'> </span>2)<span style='mso-spacerun:yes'> |
|---|
| 2389 | </span>2.4603(30)<span style='mso-spacerun:yes'> </span>45.20(15)<span |
|---|
| 2390 | style='mso-spacerun:yes'> </span>134.80(15)<span style='mso-spacerun:yes'> |
|---|
| 2391 | </span>124.33(22)<span style='mso-spacerun:yes'> </span>154.25(23)<span |
|---|
| 2392 | style='mso-spacerun:yes'> </span>92.82(17)<br> |
|---|
| 2393 | <span style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
|---|
| 2394 | </span>[ 1 1-1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2395 | style='mso-spacerun:yes'> </span>4)<span style='mso-spacerun:yes'> |
|---|
| 2396 | </span>2.460(4)<span style='mso-spacerun:yes'> </span>45.20(15)<span |
|---|
| 2397 | style='mso-spacerun:yes'> </span>134.80(15)<span style='mso-spacerun:yes'> |
|---|
| 2398 | </span>92.81(17)<span style='mso-spacerun:yes'> </span>124.33(22)<span |
|---|
| 2399 | style='mso-spacerun:yes'> </span>154.25(23)<span style='mso-spacerun:yes'> |
|---|
| 2400 | </span>75.83(23)<br> |
|---|
| 2401 | <span style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
|---|
| 2402 | </span>[ 0 1-1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2403 | style='mso-spacerun:yes'> </span>6)<span style='mso-spacerun:yes'> |
|---|
| 2404 | </span>2.460(4)<span style='mso-spacerun:yes'> </span>45.20(15)<span |
|---|
| 2405 | style='mso-spacerun:yes'> </span>134.80(15)<span style='mso-spacerun:yes'> |
|---|
| 2406 | </span>154.25(23)<span style='mso-spacerun:yes'> </span>92.82(17)<span |
|---|
| 2407 | style='mso-spacerun:yes'> </span>124.33(22)<span style='mso-spacerun:yes'> |
|---|
| 2408 | </span>75.83(23)<span style='mso-spacerun:yes'> </span>75.83(23)<br> |
|---|
| 2409 | <br> |
|---|
| 2410 | <span style='mso-spacerun:yes'> </span>Distances & angles for<span |
|---|
| 2411 | style='mso-spacerun:yes'> </span>CA2<span style='mso-spacerun:yes'> |
|---|
| 2412 | </span>at<span style='mso-spacerun:yes'> </span>0.24157(15) 0.99219(19)<span |
|---|
| 2413 | style='mso-spacerun:yes'> </span>0.25<br> |
|---|
| 2414 | ********************************************************************************<br> |
|---|
| 2415 | <span style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
|---|
| 2416 | </span>cell +(sym. op.)<span style='mso-spacerun:yes'> </span><span |
|---|
| 2417 | class=GramE>dist.</span><span style='mso-spacerun:yes'> </span>F4<span |
|---|
| 2418 | style='mso-spacerun:yes'> </span>O6<span |
|---|
| 2419 | style='mso-spacerun:yes'> </span>O7<span |
|---|
| 2420 | style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><span |
|---|
| 2421 | style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><br> |
|---|
| 2422 | <span style='mso-spacerun:yes'> </span>F4<span style='mso-spacerun:yes'> |
|---|
| 2423 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2424 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2425 | </span>2.3016(11)<br> |
|---|
| 2426 | <span style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
|---|
| 2427 | </span>[ 1 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2428 | style='mso-spacerun:yes'> </span>3)<span style='mso-spacerun:yes'> |
|---|
| 2429 | </span>2.355(4)<span style='mso-spacerun:yes'> </span>152.08(23)<br> |
|---|
| 2430 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2431 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2432 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2433 | </span>2.5131(29)<span style='mso-spacerun:yes'> </span>81.13(14)<span |
|---|
| 2434 | style='mso-spacerun:yes'> </span>74.61(21)<br> |
|---|
| 2435 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2436 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2437 | style='mso-spacerun:yes'> </span>6)<span style='mso-spacerun:yes'> |
|---|
| 2438 | </span>2.3441(29)<span style='mso-spacerun:yes'> </span>102.87(15)<span |
|---|
| 2439 | style='mso-spacerun:yes'> </span>85.36(16)<span style='mso-spacerun:yes'> |
|---|
| 2440 | </span>135.16(23)<br> |
|---|
| 2441 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2442 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2443 | style='mso-spacerun:yes'> </span>-3)<span style='mso-spacerun:yes'> |
|---|
| 2444 | </span>2.3441(26)<span style='mso-spacerun:yes'> </span>102.87(15)<span |
|---|
| 2445 | style='mso-spacerun:yes'> </span>85.36(16)<span style='mso-spacerun:yes'> |
|---|
| 2446 | </span>77.52(11)<span style='mso-spacerun:yes'> </span>141.11(28)<br> |
|---|
| 2447 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2448 | </span>[ 0 1 1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2449 | style='mso-spacerun:yes'> </span>-4)<span style='mso-spacerun:yes'> |
|---|
| 2450 | </span>2.5131(25)<span style='mso-spacerun:yes'> </span>81.13(14)<span |
|---|
| 2451 | style='mso-spacerun:yes'> </span>74.61(21)<span style='mso-spacerun:yes'> |
|---|
| 2452 | </span>58.75(24)<span style='mso-spacerun:yes'> </span>77.52(11)<span |
|---|
| 2453 | style='mso-spacerun:yes'> </span>135.16(23)<br> |
|---|
| 2454 | <br> |
|---|
| 2455 | <span style='mso-spacerun:yes'> </span>Distances & angles for<span |
|---|
| 2456 | style='mso-spacerun:yes'> </span>P3<span style='mso-spacerun:yes'> |
|---|
| 2457 | </span>at<span style='mso-spacerun:yes'> </span>0.39688(20) 0.36762(19)<span |
|---|
| 2458 | style='mso-spacerun:yes'> </span><span |
|---|
| 2459 | style='mso-spacerun:yes'> </span>0.25<br> |
|---|
| 2460 | ********************************************************************************<br> |
|---|
| 2461 | <span style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
|---|
| 2462 | </span>cell +(sym. op.)<span style='mso-spacerun:yes'> </span><span |
|---|
| 2463 | class=GramE>dist.</span><span style='mso-spacerun:yes'> </span>O5<span |
|---|
| 2464 | style='mso-spacerun:yes'> </span>O6<span |
|---|
| 2465 | style='mso-spacerun:yes'> </span>O7<br> |
|---|
| 2466 | <span style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
|---|
| 2467 | </span>[ 0 0 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2468 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2469 | </span>1.548(4)<br> |
|---|
| 2470 | <span style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
|---|
| 2471 | </span>[ 0 0 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2472 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2473 | </span>1.5668(3)<span style='mso-spacerun:yes'> </span>110.3(5)<br> |
|---|
| 2474 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2475 | </span>[ 0 0 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2476 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2477 | </span>1.5161(26)<span style='mso-spacerun:yes'> </span>110.23(29)<span |
|---|
| 2478 | style='mso-spacerun:yes'> </span>108.59(29)<br> |
|---|
| 2479 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2480 | </span>[ 0 0 1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2481 | style='mso-spacerun:yes'> </span>-4)<span style='mso-spacerun:yes'> |
|---|
| 2482 | </span>1.5161(24)<span style='mso-spacerun:yes'> </span>110.23(29)<span |
|---|
| 2483 | style='mso-spacerun:yes'> </span>108.59(29)<span style='mso-spacerun:yes'> |
|---|
| 2484 | </span>108.8(4)<o:p></o:p></span></p> |
|---|
| 2485 | |
|---|
| 2486 | <p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom; you |
|---|
| 2487 | can repeat the calculation with somewhat smaller <span class=SpellE>Ca</span> |
|---|
| 2488 | radii to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2489 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2490 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2491 | minor-latin'>Bond</span></b> and <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2492 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2493 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 2494 | minor-latin'>Angle</span></b> <span class=SpellE>Ca</span> radii to 2.1 and |
|---|
| 2495 | 1.9, respectively, gave</p> |
|---|
| 2496 | |
|---|
| 2497 | <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br> |
|---|
| 2498 | <span style='mso-spacerun:yes'> </span>Interatomic Distances and Angles for |
|---|
| 2499 | phase <span class=SpellE>fap</span><br> |
|---|
| 2500 | ********************************************************************************<br> |
|---|
| 2501 | <br> |
|---|
| 2502 | <span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br> |
|---|
| 2503 | <span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span> |
|---|
| 2504 | primitive hexagonal<br> |
|---|
| 2505 | <span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br> |
|---|
| 2506 | <span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br> |
|---|
| 2507 | <span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br> |
|---|
| 2508 | <br> |
|---|
| 2509 | <span style='mso-spacerun:yes'> </span>The equivalent positions are:<br> |
|---|
| 2510 | <span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'> |
|---|
| 2511 | </span>X ,<span style='mso-spacerun:yes'> </span>Y ,<span |
|---|
| 2512 | style='mso-spacerun:yes'> </span>Z<span |
|---|
| 2513 | style='mso-spacerun:yes'> </span>( 2)<span |
|---|
| 2514 | style='mso-spacerun:yes'> </span>X-Y,<span style='mso-spacerun:yes'> |
|---|
| 2515 | </span>X ,1/2+Z<br> |
|---|
| 2516 | <span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'> |
|---|
| 2517 | </span>-Y ,<span style='mso-spacerun:yes'> </span>X-Y,<span |
|---|
| 2518 | style='mso-spacerun:yes'> </span>Z<span |
|---|
| 2519 | style='mso-spacerun:yes'> </span>( 4)<span |
|---|
| 2520 | style='mso-spacerun:yes'> </span>-X ,<span style='mso-spacerun:yes'> |
|---|
| 2521 | </span>-Y ,1/2+Z<br> |
|---|
| 2522 | <span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'> |
|---|
| 2523 | </span>Y-X,<span style='mso-spacerun:yes'> </span>-X ,<span |
|---|
| 2524 | style='mso-spacerun:yes'> </span>Z<span |
|---|
| 2525 | style='mso-spacerun:yes'> </span>( 6)<span |
|---|
| 2526 | style='mso-spacerun:yes'> </span>Y ,<span style='mso-spacerun:yes'> |
|---|
| 2527 | </span>Y-X,1/2+Z<br> |
|---|
| 2528 | <br> |
|---|
| 2529 | <br> |
|---|
| 2530 | <span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773 |
|---|
| 2531 | c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span |
|---|
| 2532 | class=GramE>gamma</span> = 120. Volume = 523.912(8)<br> |
|---|
| 2533 | <br> |
|---|
| 2534 | <span style='mso-spacerun:yes'> </span>Distances & angles <span |
|---|
| 2535 | class=GramE>for<span style='mso-spacerun:yes'> </span>CA1</span><span |
|---|
| 2536 | style='mso-spacerun:yes'> </span>at<span style='mso-spacerun:yes'> |
|---|
| 2537 | </span>0.333333<span style='mso-spacerun:yes'> </span>0.666667 0.00176(29)<br> |
|---|
| 2538 | ********************************************************************************<br> |
|---|
| 2539 | <span style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
|---|
| 2540 | </span>cell +(sym. op.)<span style='mso-spacerun:yes'> </span><span |
|---|
| 2541 | class=GramE>dist.</span><span style='mso-spacerun:yes'> </span>O5<span |
|---|
| 2542 | style='mso-spacerun:yes'> </span><span |
|---|
| 2543 | style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span |
|---|
| 2544 | style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span |
|---|
| 2545 | style='mso-spacerun:yes'> </span>O6<span |
|---|
| 2546 | style='mso-spacerun:yes'> </span><span class=SpellE>O6</span><br> |
|---|
| 2547 | <span style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
|---|
| 2548 | </span>[ 0 0 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2549 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2550 | </span>2.3872(28)<br> |
|---|
| 2551 | <span style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
|---|
| 2552 | </span>[ 1 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2553 | style='mso-spacerun:yes'> </span>3)<span style='mso-spacerun:yes'> |
|---|
| 2554 | </span>2.3872(3)<span style='mso-spacerun:yes'> </span>74.38(21)<br> |
|---|
| 2555 | <span style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
|---|
| 2556 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2557 | style='mso-spacerun:yes'> </span>5)<span style='mso-spacerun:yes'> |
|---|
| 2558 | </span>2.3872(3)<span style='mso-spacerun:yes'> </span>74.38(21)<span |
|---|
| 2559 | style='mso-spacerun:yes'> </span>74.38(21)<br> |
|---|
| 2560 | <span style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
|---|
| 2561 | </span>[ 0 0-1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2562 | style='mso-spacerun:yes'> </span>2)<span style='mso-spacerun:yes'> |
|---|
| 2563 | </span>2.4603(30)<span style='mso-spacerun:yes'> </span>124.33(22)<span |
|---|
| 2564 | style='mso-spacerun:yes'> </span>154.25(23)<span style='mso-spacerun:yes'> |
|---|
| 2565 | </span>92.82(17)<br> |
|---|
| 2566 | <span style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
|---|
| 2567 | </span>[ 1 1-1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2568 | style='mso-spacerun:yes'> </span>4)<span style='mso-spacerun:yes'> |
|---|
| 2569 | </span>2.460(4)<span style='mso-spacerun:yes'> </span>92.81(17)<span |
|---|
| 2570 | style='mso-spacerun:yes'> </span>124.33(22)<span style='mso-spacerun:yes'> |
|---|
| 2571 | </span>154.25(23)<span style='mso-spacerun:yes'> </span>75.83(23)<br> |
|---|
| 2572 | <span style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
|---|
| 2573 | </span>[ 0 1-1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2574 | style='mso-spacerun:yes'> </span>6)<span style='mso-spacerun:yes'> |
|---|
| 2575 | </span>2.460(4)<span style='mso-spacerun:yes'> </span>154.25(23)<span |
|---|
| 2576 | style='mso-spacerun:yes'> </span>92.82(17)<span style='mso-spacerun:yes'> |
|---|
| 2577 | </span>124.33(22)<span style='mso-spacerun:yes'> </span>75.83(23)<span |
|---|
| 2578 | style='mso-spacerun:yes'> </span>75.83(23)<br> |
|---|
| 2579 | <br> |
|---|
| 2580 | <span style='mso-spacerun:yes'> </span>Distances & angles for<span |
|---|
| 2581 | style='mso-spacerun:yes'> </span>CA2<span style='mso-spacerun:yes'> |
|---|
| 2582 | </span>at<span style='mso-spacerun:yes'> </span>0.24157(15) 0.99219(19)<span |
|---|
| 2583 | style='mso-spacerun:yes'> </span>0.25<br> |
|---|
| 2584 | ********************************************************************************<br> |
|---|
| 2585 | <span style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
|---|
| 2586 | </span>cell +(sym. op.)<span style='mso-spacerun:yes'> </span><span |
|---|
| 2587 | class=GramE>dist.</span><span style='mso-spacerun:yes'> </span>F4<span |
|---|
| 2588 | style='mso-spacerun:yes'> </span>O6<span |
|---|
| 2589 | style='mso-spacerun:yes'> </span>O7<span |
|---|
| 2590 | style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><span |
|---|
| 2591 | style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><br> |
|---|
| 2592 | <span style='mso-spacerun:yes'> </span>F4<span style='mso-spacerun:yes'> |
|---|
| 2593 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2594 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2595 | </span>2.3016(11)<br> |
|---|
| 2596 | <span style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
|---|
| 2597 | </span>[ 1 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2598 | style='mso-spacerun:yes'> </span>3)<span style='mso-spacerun:yes'> |
|---|
| 2599 | </span>2.355(4)<span style='mso-spacerun:yes'> </span>152.08(23)<br> |
|---|
| 2600 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2601 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2602 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2603 | </span>2.5131(29)<span style='mso-spacerun:yes'> </span>81.13(14)<span |
|---|
| 2604 | style='mso-spacerun:yes'> </span>74.61(21)<br> |
|---|
| 2605 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2606 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2607 | style='mso-spacerun:yes'> </span>6)<span style='mso-spacerun:yes'> |
|---|
| 2608 | </span>2.3441(29)<span style='mso-spacerun:yes'> </span>102.87(15)<span |
|---|
| 2609 | style='mso-spacerun:yes'> </span>85.36(16)<span style='mso-spacerun:yes'> |
|---|
| 2610 | </span>135.16(23)<br> |
|---|
| 2611 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2612 | </span>[ 0 1 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2613 | style='mso-spacerun:yes'> </span>-3)<span style='mso-spacerun:yes'> |
|---|
| 2614 | </span>2.3441(26)<span style='mso-spacerun:yes'> </span>102.87(15)<span |
|---|
| 2615 | style='mso-spacerun:yes'> </span>85.36(16)<span style='mso-spacerun:yes'> |
|---|
| 2616 | </span>77.52(11)<span style='mso-spacerun:yes'> </span>141.11(28)<br> |
|---|
| 2617 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2618 | </span>[ 0 1 1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2619 | style='mso-spacerun:yes'> </span>-4)<span style='mso-spacerun:yes'> |
|---|
| 2620 | </span>2.5131(25)<span style='mso-spacerun:yes'> </span>81.13(14)<span |
|---|
| 2621 | style='mso-spacerun:yes'> </span>74.61(21)<span style='mso-spacerun:yes'> |
|---|
| 2622 | </span>58.75(24)<span style='mso-spacerun:yes'> </span>77.52(11)<span |
|---|
| 2623 | style='mso-spacerun:yes'> </span>135.16(23)<br> |
|---|
| 2624 | <br> |
|---|
| 2625 | <span style='mso-spacerun:yes'> </span>Distances & angles for<span |
|---|
| 2626 | style='mso-spacerun:yes'> </span>P3<span style='mso-spacerun:yes'> |
|---|
| 2627 | </span>at<span style='mso-spacerun:yes'> </span>0.39688(20) 0.36762(19)<span |
|---|
| 2628 | style='mso-spacerun:yes'> </span>0.25<br> |
|---|
| 2629 | ********************************************************************************<br> |
|---|
| 2630 | <span style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> |
|---|
| 2631 | </span>cell +(sym. op.)<span style='mso-spacerun:yes'> </span><span |
|---|
| 2632 | class=GramE>dist.</span><span style='mso-spacerun:yes'> </span>O5<span |
|---|
| 2633 | style='mso-spacerun:yes'> </span>O6<span |
|---|
| 2634 | style='mso-spacerun:yes'> </span>O7<br> |
|---|
| 2635 | <span style='mso-spacerun:yes'> </span>O5<span style='mso-spacerun:yes'> |
|---|
| 2636 | </span>[ 0 0 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2637 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2638 | </span>1.548(4)<br> |
|---|
| 2639 | <span style='mso-spacerun:yes'> </span>O6<span style='mso-spacerun:yes'> |
|---|
| 2640 | </span>[ 0 0 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2641 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2642 | </span>1.5668(3)<span style='mso-spacerun:yes'> </span>110.3(5)<br> |
|---|
| 2643 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2644 | </span>[ 0 0 0]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2645 | style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> |
|---|
| 2646 | </span>1.5161(26)<span style='mso-spacerun:yes'> </span>110.23(29)<span |
|---|
| 2647 | style='mso-spacerun:yes'> </span>108.59(29)<br> |
|---|
| 2648 | <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> |
|---|
| 2649 | </span>[ 0 0 1]<span style='mso-spacerun:yes'> </span>+(<span |
|---|
| 2650 | style='mso-spacerun:yes'> </span>-4)<span style='mso-spacerun:yes'> |
|---|
| 2651 | </span>1.5161(24)<span style='mso-spacerun:yes'> </span>110.23(29)<span |
|---|
| 2652 | style='mso-spacerun:yes'> </span>108.59(29)<span style='mso-spacerun:yes'> |
|---|
| 2653 | </span>108.8(4)<o:p></o:p></span></p> |
|---|
| 2654 | |
|---|
| 2655 | <p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p> |
|---|
| 2656 | |
|---|
| 2657 | <p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span |
|---|
| 2658 | class=SpellE>fluroapatite</span>.</p> |
|---|
| 2659 | |
|---|
| 2660 | <p class=MsoNormal style='margin-left:.25in'><o:p> </o:p></p> |
|---|
| 2661 | |
|---|
| 2662 | <p class=MsoNormal style='margin-left:.25in'><o:p> </o:p></p> |
|---|
| 2663 | |
|---|
| 2664 | </div> |
|---|
| 2665 | |
|---|
| 2666 | </body> |
|---|
| 2667 | |
|---|
| 2668 | </html> |
|---|
