source: trunk/help/Laboratory X.htm @ 720

Last change on this file since 720 was 720, checked in by vondreele, 10 years ago

fix to map peak plotting

  • Property svn:mime-type set to text/html
File size: 143.2 KB
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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;}
387h2
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;}
403h3
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;}
419h4
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;}
447h5
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;}
464a:link, span.MsoHyperlink
465        {mso-style-noshow:yes;
466        mso-style-priority:99;
467        color:blue;
468        text-decoration:underline;
469        text-underline:single;}
470a:visited, span.MsoHyperlinkFollowed
471        {mso-style-noshow:yes;
472        mso-style-priority:99;
473        color:purple;
474        text-decoration:underline;
475        text-underline:single;}
476p.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;}
487p
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;}
499pre
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";}
510p.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;}
521span.MsoPlaceholderText
522        {mso-style-noshow:yes;
523        mso-style-priority:99;
524        mso-style-unhide:no;
525        color:gray;}
526p.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;}
539p.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;}
555p.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;}
572p.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;}
589p.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;}
606span.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;}
617span.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;}
633span.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;}
649span.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;}
665span.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;
686        font-style:italic;}
687span.Heading5Char
688        {mso-style-name:"Heading 5 Char";
689        mso-style-noshow:yes;
690        mso-style-priority:9;
691        mso-style-unhide:no;
692        mso-style-locked:yes;
693        mso-style-link:"Heading 5";
694        mso-ansi-font-size:12.0pt;
695        mso-bidi-font-size:12.0pt;
696        font-family:"Times New Roman","serif";
697        mso-ascii-font-family:"Times New Roman";
698        mso-fareast-font-family:"Times New Roman";
699        mso-fareast-theme-font:minor-fareast;
700        mso-hansi-font-family:"Times New Roman";
701        mso-bidi-font-family:"Times New Roman";
702        color:#4F4FFF;
703        font-weight:bold;}
704span.HTMLPreformattedChar
705        {mso-style-name:"HTML Preformatted Char";
706        mso-style-noshow:yes;
707        mso-style-priority:99;
708        mso-style-unhide:no;
709        mso-style-locked:yes;
710        mso-style-link:"HTML Preformatted";
711        font-family:"Courier New";
712        mso-ascii-font-family:"Courier New";
713        mso-fareast-font-family:"Times New Roman";
714        mso-hansi-font-family:"Courier New";
715        mso-bidi-font-family:"Courier New";}
716span.DocumentMapChar
717        {mso-style-name:"Document Map Char";
718        mso-style-noshow:yes;
719        mso-style-priority:99;
720        mso-style-unhide:no;
721        mso-style-locked:yes;
722        mso-style-link:"Document Map";
723        mso-ansi-font-size:8.0pt;
724        mso-bidi-font-size:8.0pt;
725        font-family:"Tahoma","sans-serif";
726        mso-ascii-font-family:Tahoma;
727        mso-fareast-font-family:"Times New Roman";
728        mso-fareast-theme-font:minor-fareast;
729        mso-hansi-font-family:Tahoma;
730        mso-bidi-font-family:Tahoma;}
731span.BalloonTextChar
732        {mso-style-name:"Balloon Text Char";
733        mso-style-noshow:yes;
734        mso-style-priority:99;
735        mso-style-unhide:no;
736        mso-style-locked:yes;
737        mso-style-link:"Balloon Text";
738        mso-ansi-font-size:8.0pt;
739        mso-bidi-font-size:8.0pt;
740        font-family:"Tahoma","sans-serif";
741        mso-ascii-font-family:Tahoma;
742        mso-fareast-font-family:"Times New Roman";
743        mso-fareast-theme-font:minor-fareast;
744        mso-hansi-font-family:Tahoma;
745        mso-bidi-font-family:Tahoma;}
746span.SpellE
747        {mso-style-name:"";
748        mso-spl-e:yes;}
749span.GramE
750        {mso-style-name:"";
751        mso-gram-e:yes;}
752.MsoChpDefault
753        {mso-style-type:export-only;
754        mso-default-props:yes;
755        font-size:10.0pt;
756        mso-ansi-font-size:10.0pt;
757        mso-bidi-font-size:10.0pt;
758        font-family:"Calibri","sans-serif";
759        mso-ascii-font-family:Calibri;
760        mso-ascii-theme-font:minor-latin;
761        mso-fareast-font-family:Calibri;
762        mso-fareast-theme-font:minor-latin;
763        mso-hansi-font-family:Calibri;
764        mso-hansi-theme-font:minor-latin;
765        mso-bidi-font-family:"Times New Roman";
766        mso-bidi-theme-font:minor-bidi;}
767@page WordSection1
768        {size:8.5in 11.0in;
769        margin:1.0in 1.0in 1.0in 1.0in;
770        mso-header-margin:.5in;
771        mso-footer-margin:.5in;
772        mso-paper-source:0;}
773div.WordSection1
774        {page:WordSection1;}
775 /* List Definitions */
776 @list l0
777        {mso-list-id:72943423;
778        mso-list-type:hybrid;
779        mso-list-template-ids:596828552 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
780@list l0:level1
781        {mso-level-tab-stop:none;
782        mso-level-number-position:left;
783        text-indent:-.25in;}
784@list l0:level2
785        {mso-level-number-format:alpha-lower;
786        mso-level-tab-stop:none;
787        mso-level-number-position:left;
788        text-indent:-.25in;}
789@list l0:level3
790        {mso-level-number-format:roman-lower;
791        mso-level-tab-stop:none;
792        mso-level-number-position:right;
793        text-indent:-9.0pt;}
794@list l0:level4
795        {mso-level-tab-stop:none;
796        mso-level-number-position:left;
797        text-indent:-.25in;}
798@list l0:level5
799        {mso-level-number-format:alpha-lower;
800        mso-level-tab-stop:none;
801        mso-level-number-position:left;
802        text-indent:-.25in;}
803@list l0:level6
804        {mso-level-number-format:roman-lower;
805        mso-level-tab-stop:none;
806        mso-level-number-position:right;
807        text-indent:-9.0pt;}
808@list l0:level7
809        {mso-level-tab-stop:none;
810        mso-level-number-position:left;
811        text-indent:-.25in;}
812@list l0:level8
813        {mso-level-number-format:alpha-lower;
814        mso-level-tab-stop:none;
815        mso-level-number-position:left;
816        text-indent:-.25in;}
817@list l0:level9
818        {mso-level-number-format:roman-lower;
819        mso-level-tab-stop:none;
820        mso-level-number-position:right;
821        text-indent:-9.0pt;}
822@list l1
823        {mso-list-id:224948912;
824        mso-list-type:hybrid;
825        mso-list-template-ids:1354009666 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
826@list l1:level1
827        {mso-level-tab-stop:none;
828        mso-level-number-position:left;
829        text-indent:-.25in;}
830@list l1:level2
831        {mso-level-number-format:alpha-lower;
832        mso-level-tab-stop:none;
833        mso-level-number-position:left;
834        text-indent:-.25in;}
835@list l1:level3
836        {mso-level-number-format:roman-lower;
837        mso-level-tab-stop:none;
838        mso-level-number-position:right;
839        text-indent:-9.0pt;}
840@list l1:level4
841        {mso-level-tab-stop:none;
842        mso-level-number-position:left;
843        text-indent:-.25in;}
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972
973<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
974
975<div class=WordSection1>
976
977<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder
978Data - Fluroapatite</span><o:p></o:p></strong></h1>
979
980<p class=MsoNormal>In this tutorial you will refine the structure of <span
981class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
982using constant wavelength laboratory X-ray powder diffraction data. At the
983completion of the refinement you will then prepare a drawing of the <span
984class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
985four different kinds of atoms spread over seven different sites. The data was
986taken on a conventional Bragg-Brentano powder diffractometer using <span
987class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
988radiation.</p>
989
990<p class=MsoNormal>If you have not done so already, <a
991href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
992
993<p class=MsoNormal>We suggest that you do the <a
994href="Neutron%20CW%20Powder%20Data.htm">CW Neutron powder</a> exercise first
995before doing this one. Some things are covered there in more detail that we
996will not cover here.</p>
997
998<h2>Step 1: read in the data file</h2>
999
1000<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1001style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1002style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1003the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1005minor-latin'>Import/Import Powder Data/from GSAS file</span></b> menu item to
1006read the data file into GSAS-II. This read option is set to read any of the
1007powder data formats (except neutron TOF time map files) defined for GSAS
1008(angles in <span class=SpellE>centidegrees</span>). The <span class=SpellE><b
1009style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1010mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1011minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1012class=SpellE>Topas</span>, etc. can also be read via the <b style='mso-bidi-font-weight:
1013normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1014minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import
1015Powder Data</span></b> menus.<span style='mso-spacerun:yes'>  </span>Change the
1016file directory to <b style='mso-bidi-font-weight:normal'><span
1017style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1018mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/<span
1019class=SpellE>fluroapatite</span></span></b><span style='font-family:"Calibri","sans-serif";
1020mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1021minor-latin'> to find the file; you will need to change the file type to <b
1022style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1023file.</span></p>
1024
1025<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1026style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1027style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1028the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1029mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1030minor-latin'>FAP.XRA</span></b><span style='font-family:"Calibri","sans-serif";
1031mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1032minor-latin'> data</span> file in the first dialog and press <b
1033style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1034mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1035minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1036class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1037"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1038minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1039style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1040mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1041minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1042style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1043mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1044minor-latin'>Yes</span></b></span> button to proceed.</p>
1045
1046<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1047style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1048style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1049the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1050mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1051minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1052dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1053"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1054minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1055
1056<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1057style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1058mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1059tree</span></b> window will have several entries and the plot window will show
1060the powder pattern</p>
1061
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1087
1088<h2>Step 2: Create the phase</h2>
1089
1090<p class=MsoNormal>For this step we will take advantage of having an old GSAS
1091experiment file with all the parameters for <span class=SpellE>fluroapatite</span>
1092otherwise you’ll have to follow the steps used for the <a
1093href="Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with
1094the following information:</p>
1095
1096<p class=MsoNormal>Phase name = ‘<span class=SpellE>fap</span>’, Space group =
1097P 63/m, unit cell a = 9.372, c = 6.886</p>
1098
1099<p class=MsoNormal>Atom coordinates:</p>
1100
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1125  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
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1127  </td>
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1189  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1190  padding:0in 5.4pt 0in 5.4pt'>
1191  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1192  mso-add-space:auto;text-align:center'>P</p>
1193  </td>
1194  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1195  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1196  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1197  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1198  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1199  mso-add-space:auto;text-align:center'>0.397</p>
1200  </td>
1201  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1202  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1203  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1204  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1205  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1206  mso-add-space:auto;text-align:center'>0.367</p>
1207  </td>
1208  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1209  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1210  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1211  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1212  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1213  mso-add-space:auto;text-align:center'>0.25</p>
1214  </td>
1215 </tr>
1216 <tr style='mso-yfti-irow:4'>
1217  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1218  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1219  padding:0in 5.4pt 0in 5.4pt'>
1220  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1221  mso-add-space:auto;text-align:center'>F</p>
1222  </td>
1223  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1224  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1225  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1226  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1227  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1228  mso-add-space:auto;text-align:center'>0.0</p>
1229  </td>
1230  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1231  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1232  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1233  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1234  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1235  mso-add-space:auto;text-align:center'>0.0</p>
1236  </td>
1237  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1238  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1239  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1240  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1241  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1242  mso-add-space:auto;text-align:center'>0.25</p>
1243  </td>
1244 </tr>
1245 <tr style='mso-yfti-irow:5'>
1246  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1247  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1248  padding:0in 5.4pt 0in 5.4pt'>
1249  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1250  mso-add-space:auto;text-align:center'>O</p>
1251  </td>
1252  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1253  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1254  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1255  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1256  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1257  mso-add-space:auto;text-align:center'>0.325</p>
1258  </td>
1259  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1260  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1261  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1262  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1263  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1264  mso-add-space:auto;text-align:center'>0.485</p>
1265  </td>
1266  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1267  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1268  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1269  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1270  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1271  mso-add-space:auto;text-align:center'>0.25</p>
1272  </td>
1273 </tr>
1274 <tr style='mso-yfti-irow:6'>
1275  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1276  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1277  padding:0in 5.4pt 0in 5.4pt'>
1278  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1279  mso-add-space:auto;text-align:center'>O</p>
1280  </td>
1281  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1282  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1283  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1284  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1285  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1286  mso-add-space:auto;text-align:center'>0.591</p>
1287  </td>
1288  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1289  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1290  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1291  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1292  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1293  mso-add-space:auto;text-align:center'>0.469</p>
1294  </td>
1295  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1296  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1297  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1298  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1299  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1300  mso-add-space:auto;text-align:center'>0.25</p>
1301  </td>
1302 </tr>
1303 <tr style='mso-yfti-irow:7;mso-yfti-lastrow:yes'>
1304  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1305  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1306  padding:0in 5.4pt 0in 5.4pt'>
1307  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1308  mso-add-space:auto;text-align:center'>O</p>
1309  </td>
1310  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1311  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1312  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1313  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1314  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1315  mso-add-space:auto;text-align:center'>0.340</p>
1316  </td>
1317  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1318  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1319  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1320  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1321  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1322  mso-add-space:auto;text-align:center'>0.258</p>
1323  </td>
1324  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1325  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1326  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1327  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1328  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1329  mso-add-space:auto;text-align:center'>0.07</p>
1330  </td>
1331 </tr>
1332</table>
1333
1334<p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase
1335information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span
1336style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1337mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import
1338Phase menu</span></b> <span class=SpellE>menu</span> to see a <span
1339class=SpellE>pulldown</span> menu. Select <b style='mso-bidi-font-weight:normal'><span
1340style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1341mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>from GSAS .EXP
1342file. </span></b>The file selection dialog will still be set to the directory
1343the data was found; click on <b style='mso-bidi-font-weight:normal'><span
1344style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1345mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b>
1346and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1347mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1348minor-latin'>Open</span></b> to open it. A small dialog box with a phase name
1349of ‘<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1350style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1351mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>’
1352will appear. We didn’t change it so press <b style='mso-bidi-font-weight:normal'><span
1353style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1354mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1355to accept it. </p>
1356
1357<h2>Step 3 Add the powder data to the phase</h2>
1358
1359<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1360style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1361mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1362tree</span></b> should now have a <b style='mso-bidi-font-weight:normal'><span
1363style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1364mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1365entry of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1366style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1367mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>.
1368Select it.to view the <span class=SpellE>fap</span> phase information</p>
1369
1370<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1371 id="Picture_x0020_4" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:425.25pt;
1372 height:365.25pt;visibility:visible;mso-wrap-style:square'>
1373 <v:imagedata src="Laboratory%20X_files/image002.png" o:title=""/>
1374</v:shape><![endif]--><![if !vml]><img border=0 width=567 height=487
1375src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1376
1377<p class=MsoNormal>You can see that the number of each kind of atom gives 2 formula
1378units per cell. To add the powder data to this phase click on the Data tab and
1379then select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1380"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1381minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>
1382from the menu. A <b style='mso-bidi-font-weight:normal'><span style='font-family:
1383"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1384minor-latin;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will
1385appear with only one choice <b style='mso-bidi-font-weight:normal'><span
1386style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1387mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA:
1388BANK 1</span></b>. Select it and press <b style='mso-bidi-font-weight:normal'><span
1389style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1390mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1391The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1392mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1393minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight:
1394normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1395minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
1396PWDR FAP.XRA: BANK 1</span></b> check box; the window will change again</p>
1397
1398<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1399 id="Picture_x0020_13" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:342.75pt;
1400 height:274.5pt;visibility:visible;mso-wrap-style:square'>
1401 <v:imagedata src="Laboratory%20X_files/image003.png" o:title=""/>
1402</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=366
1403src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1404
1405<p class=MsoNormal>We will return to this window later when we consider the
1406effect of crystallite size and mustrain broadening.</p>
1407
1408<h2>Step 4: Adjust background parameterization</h2>
1409
1410<p class=MsoNormal>You may have noticed that the background in this powder
1411pattern rises significantly at low angles; there is also a less apparent rise
1412at the high angle end as well. The default background function doesn’t handle
1413this very well so find the <b style='mso-bidi-font-weight:normal'><span
1414style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1415mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
1416item under <b style='mso-bidi-font-weight:normal'><span style='font-family:
1417"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1418minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in
1419the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1420mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1421minor-latin'>GSAS-II data tree</span></b> and press it. The <b
1422style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1423mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1424minor-latin'>Background</span></b> window will appear</p>
1425
1426<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1427 id="Picture_x0020_3" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:294pt;
1428 height:141pt;visibility:visible;mso-wrap-style:square'>
1429 <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/>
1430</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=188
1431src="Laboratory%20X_files/image004.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1432
1433<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
1434normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1435minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>log
1436interpolate</span></b> and the number of coefficients. <span class=GramE>to</span>
1437<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1438mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1439minor-latin'>9. </span></b>This will background points at the two limits and at
1440equal spaces in the <span class=GramE>log(</span>2<span style='font-family:
1441Symbol'>Q</span>) in between so there are more where the background is changing
1442most rapidly. A linear interpolation is then used to compute the background for
1443all points in the pattern during the Rietveld refinement.</p>
1444
1445<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
1446
1447<p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld
1448refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
1449style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1450mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1451Parameters</span></b>) and background will be refined. Press <b
1452style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1453mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1454minor-latin'>Calculate/Refine</span></b> in the <b style='mso-bidi-font-weight:
1455normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1456minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1457data tree</span></b> menu. You will be asked for a project file <span
1458class=GramE>name,</span> we used ‘<span class=SpellE>f<b style='mso-bidi-font-weight:
1459normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1460minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’
1461and made the file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1462style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1463mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b></span>.
1464The <span class=GramE>refinement proceeds and when complete</span> (<span
1465class=SpellE>Rwp</span> ~42.8%) a small dialog box will appear asking <b
1466style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1467mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1468minor-latin'>Load new result?</span></b> Press <b style='mso-bidi-font-weight:
1469normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1470minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1471the windows will be updated and a new plot is displayed.</p>
1472
1473<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1474 id="Picture_x0020_14" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1475 height:450pt;visibility:visible;mso-wrap-style:square'>
1476 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
1477</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1478src="Laboratory%20X_files/image005.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1479
1480<p class=MsoNormal><span class=GramE>Expanding the plot shows that much of the
1481difference is that the calculated peaks are out of place.</span> This is due to
1482lattice parameters and also that in this Bragg-Brentano experiment the sample
1483position is offset from the focusing circle. <b style='mso-bidi-font-weight:
1484normal'>Important</b>: this is the most likely reason for peaks displacement
1485errors in laboratory data, not the zero point. The lattice parameter flag is on
1486the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1487mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1488minor-latin'>General</span></b> tab for the <b style='mso-bidi-font-weight:
1489normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1490minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1491<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1492style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1493mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>
1494and the sample displacement is found on the <b style='mso-bidi-font-weight:
1495normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1496minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1497Parameters</span></b> item under <b style='mso-bidi-font-weight:normal'><span
1498style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1499mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA:
1500BANK1 </span></b>in the <b style='mso-bidi-font-weight:normal'><span
1501style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1502mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1503tree</span></b>. Go to both places and set those flags.</p>
1504
1505<h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2>
1506
1507<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
1508normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1509minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1510menu on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1511mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1512minor-latin'>GSAS-II data tree</span></b> window. The plot will <span
1513class=GramE>be</span><w:Sdt ShowingPlcHdr="t" Temporary="t" ID="568603642">[Type
1514 a quote from the document or the summary of an interesting point. You can
1515 position the text box anywhere in the document. Use the Drawing Tools tab to
1516 change the formatting of the pull quote text box.]</w:Sdt></p>
1517
1518<p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t202"
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1525 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
1526 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1527 mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
1528 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
1529 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
1530 mso-width-relative:margin;mso-height-relative:margin;v-text-anchor:top'
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1561" stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout;
1562position:absolute;z-index:251659264;margin-left:318px;margin-top:115px;
1563width:252px;height:218px'>
1564
1565<table cellpadding=0 cellspacing=0>
1566 <tr>
1567  <td width=252 height=218 bgcolor=white style='vertical-align:top;background:
1568  white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout;
1569  z-index:251659264'>
1570  <table cellpadding=0 cellspacing=0 width="100%">
1571   <tr>
1572    <td><![endif]>
1573    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
1574    class=shape>
1575    <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri","sans-serif";
1576    mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;
1577    mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
1578    mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
1579    mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025"
1580     type="#_x0000_t75" style='width:125.25pt;height:145.5pt;visibility:visible;
1581     mso-wrap-style:square'>
1582     <v:imagedata src="Laboratory%20X_files/image006.png" o:title="" croptop="12233f"
1583      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
1584    </v:shape><![endif]--><![if !vml]><img width=167 height=194
1585    src="Laboratory%20X_files/image007.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1586    </div>
1587    <![if !mso]></td>
1588   </tr>
1589  </table>
1590  </span><![endif]><![if !mso & !vml]>&nbsp;<![endif]><![if !vml]></td>
1591 </tr>
1592</table>
1593
1594</span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1595 id="Picture_x0020_18" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1596 height:450pt;visibility:visible;mso-wrap-style:square'>
1597 <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/>
1598</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1599src="Laboratory%20X_files/image008.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1600
1601<p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
1602class=SpellE>Rwp</span> ~17%). Close inspection (see inset) shows that most of
1603the differences are in the widths of the peaks so we should refine crystallite
1604size and <span class=SpellE>mustrain</span> parameters next.</p>
1605
1606<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
1607
1608<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1609style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1610mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span
1611class=SpellE>fap</span></span></b> item in the <b style='mso-bidi-font-weight:
1612normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1613minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1614data tree</span></b> and then select the <b style='mso-bidi-font-weight:normal'><span
1615style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1616mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1617tab, change the size value to 1.0 and set the refine flags for both size and <span
1618class=SpellE>mustrain</span>. The window should look like</p>
1619
1620<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1621 id="Picture_x0020_20" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:342.75pt;
1622 height:274.5pt;visibility:visible;mso-wrap-style:square'>
1623 <v:imagedata src="Laboratory%20X_files/image009.png" o:title=""/>
1624</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=366
1625src="Laboratory%20X_files/image009.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1626
1627<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
1628normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1629minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1630menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1631"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1632minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>
1633window. Do not be alarmed about how the <span class=SpellE>Rwp</span> jumps
1634around on the progress bar; that is a consequence of how the <span
1635class=SpellE>Levenberg</span>-Marquardt algorithm does a least squares
1636minimization. The result in the end is noticeably better than before (<span
1637class=SpellE>Rwp</span>=11.4%)</p>
1638
1639<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1640 id="Picture_x0020_21" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1641 height:450pt;visibility:visible;mso-wrap-style:square'>
1642 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
1643</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1644src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1645
1646<h2><span class=GramE>Step 8.</span> 4<sup>th</sup> Rietveld refinement</h2>
1647
1648<p class=MsoNormal>Now we can refine atom parameters. Select <b
1649style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1650mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1651minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and the <b
1652style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1653mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1654minor-latin'>Atoms</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
1655style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1656mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1657for <span class=SpellE>fap</span></span></b> window will display</p>
1658
1659<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1660 id="Picture_x0020_22" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1661 height:225pt;visibility:visible;mso-wrap-style:square'>
1662 <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/>
1663</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1664src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1665
1666<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
1667style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1668mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
1669column header; a new window will show <b style='mso-bidi-font-weight:normal'><span
1670style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1671mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refinement
1672controls</span></b></p>
1673
1674<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1675 id="Picture_x0020_23" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:259.5pt;
1676 height:252pt;visibility:visible;mso-wrap-style:square'>
1677 <v:imagedata src="Laboratory%20X_files/image012.png" o:title=""/>
1678</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1679src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1680
1681<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1682style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1683mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X -
1684coordinates</span></b> and <b style='mso-bidi-font-weight:normal'><span
1685style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1686mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal
1687parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span
1688style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1689mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1690The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1692minor-latin'>Atoms</span></b> tab will show new <b style='mso-bidi-font-weight:
1693normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1694minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
1695flags</p>
1696
1697<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1698 id="Picture_x0020_24" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
1699 height:225pt;visibility:visible;mso-wrap-style:square'>
1700 <v:imagedata src="Laboratory%20X_files/image013.png" o:title=""/>
1701</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1702src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1703
1704<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
1705normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1706minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1707menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1708"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1709minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>
1710window. The result is a bit better (<span class=SpellE>Rwp</span>=10.20%) and
1711the plot is pretty much the same as before</p>
1712
1713<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1714 id="Picture_x0020_25" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
1715 height:450pt;visibility:visible;mso-wrap-style:square'>
1716 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
1717</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1718src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
1719
1720<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
1721
1722<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1723 id="Picture_x0020_26" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1724 height:225pt;visibility:visible;mso-wrap-style:square'>
1725 <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
1726</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1727src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
1728
1729<p class=MsoNormal>The refinement is now essentially complete. The file <span
1730class=SpellE>fap.lst</span> has the result of the last cycle of refinement with
1731values and <span class=SpellE>esds</span> for all the parameters</p>
1732
1733<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
1734results:<br>
1735---------------------------------------------------------------------------------------------------<br>
1736Number of function calls: 12<span style='mso-spacerun:yes'>  </span>Number of
1737observations:<span style='mso-spacerun:yes'>  </span>5751<span
1738style='mso-spacerun:yes'>  </span>Number of parameters:<span
1739style='mso-spacerun:yes'>  </span>34<br>
1740Refinement time =<span style='mso-spacerun:yes'>   </span>18.062s,<span
1741style='mso-spacerun:yes'>    </span>4.516s/cycle, for 4 cycles<br>
1742<span class=SpellE>wRp</span> =<span style='mso-spacerun:yes'>   </span>10.20%,
1743chi**2 =<span style='mso-spacerun:yes'>      </span>18996.3, reduced chi**2
1744=<span style='mso-spacerun:yes'>   </span>3.32<br>
1745<span class=SpellE>arning</span>: invalid value encountered in divide<br>
1746<br>
1747Phases:<br>
1748Result for phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><br>
1749Reciprocal metric tensor:<br>
1750<span style='mso-spacerun:yes'> </span>names :<span style='mso-spacerun:yes'>  
1751</span><span style='mso-spacerun:yes'>         </span>A11<span
1752style='mso-spacerun:yes'>            </span>A22<span
1753style='mso-spacerun:yes'>            </span>A33<span
1754style='mso-spacerun:yes'>            </span>A12<span
1755style='mso-spacerun:yes'>            </span>A13<span
1756style='mso-spacerun:yes'>            </span>A23<br>
1757<span style='mso-spacerun:yes'> </span>values:<span
1758style='mso-spacerun:yes'>    </span>0.015177579<span
1759style='mso-spacerun:yes'>    </span>0.015177579<span
1760style='mso-spacerun:yes'>    </span>0.021087097<span
1761style='mso-spacerun:yes'>    </span>0.015177579<span
1762style='mso-spacerun:yes'>    </span>0.000000000<span
1763style='mso-spacerun:yes'>    </span>0.000000000<br>
1764<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1765style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1766</span>0.000000312<span style='mso-spacerun:yes'>                  
1767</span>0.000000250<br>
1768New unit cell:<br>
1769<span style='mso-spacerun:yes'> </span>names :<span
1770style='mso-spacerun:yes'>           </span>a<span
1771style='mso-spacerun:yes'>           </span>b<span
1772style='mso-spacerun:yes'>           </span>c<span
1773style='mso-spacerun:yes'>       </span>alpha<span
1774style='mso-spacerun:yes'>        </span>beta<span
1775style='mso-spacerun:yes'>       </span>gamma<span
1776style='mso-spacerun:yes'>      </span>Volume<br>
1777<span style='mso-spacerun:yes'> </span>values:<span
1778style='mso-spacerun:yes'>    </span>9.372773<span style='mso-spacerun:yes'>   
1779</span>9.372773<span style='mso-spacerun:yes'>    </span>6.886390<span
1780style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
1781</span>90.0000<span style='mso-spacerun:yes'>    </span>120.0000<span
1782style='mso-spacerun:yes'>     </span>523.912<br>
1783<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1784style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1785</span>0.000185<span style='mso-spacerun:yes'>               
1786</span>0.000041<span style='mso-spacerun:yes'>                          </span><span
1787style='mso-spacerun:yes'>                 </span>0.008<br>
1788<br>
1789Atoms:<br>
1790<span style='mso-spacerun:yes'>  </span>name<span
1791style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
1792</span>y<span style='mso-spacerun:yes'>         </span>z<span
1793style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
1794style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
1795style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
1796</span>U22<span style='mso-spacerun:yes'>     </span>U33<span
1797style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
1798</span>U13<span style='mso-spacerun:yes'>     </span>U23<br>
1799---------------------------------------------------------------------------------------------------<br>
1800<span style='mso-spacerun:yes'>   </span>CA1<span style='mso-spacerun:yes'>    
1801</span><span class=SpellE>Ca</span>:<br>
1802values:<span style='mso-spacerun:yes'>   </span>0.33333<span
1803style='mso-spacerun:yes'>   </span>0.66667<span style='mso-spacerun:yes'>  
1804</span>0.00176<span style='mso-spacerun:yes'>   </span>1.000 0.00811<br>
1805sig<span style='mso-spacerun:yes'>   </span>:<span
1806style='mso-spacerun:yes'>                       </span>0.00029<span
1807style='mso-spacerun:yes'>         </span>0.00036<br>
1808<span style='mso-spacerun:yes'>   </span>CA2<span style='mso-spacerun:yes'>    
1809</span><span class=SpellE>Ca</span>:<br>
1810values:<span style='mso-spacerun:yes'>   </span>0.24157<span
1811style='mso-spacerun:yes'>   </span>0.99219<span style='mso-spacerun:yes'>  
1812</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00723<br>
1813sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1814</span>0.00015<span style='mso-spacerun:yes'>   </span>0.00019<span
1815style='mso-spacerun:yes'>                   </span>0.00028<br>
1816<span style='mso-spacerun:yes'>    </span>P3<span
1817style='mso-spacerun:yes'>      </span>P:<br>
1818values:<span style='mso-spacerun:yes'>   </span>0.39688<span
1819style='mso-spacerun:yes'>   </span>0.36762<span style='mso-spacerun:yes'>  
1820</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00759<br>
1821sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1822</span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
1823style='mso-spacerun:yes'>                   </span>0.00040<br>
1824<span style='mso-spacerun:yes'>    </span>F4<span
1825style='mso-spacerun:yes'>      </span>F:<br>
1826values:<span style='mso-spacerun:yes'>   </span>0.00000<span
1827style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1828</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.01668<br>
1829sig<span style='mso-spacerun:yes'>   </span>:<span
1830style='mso-spacerun:yes'>                                       </span>0.00137<br>
1831<span style='mso-spacerun:yes'>    </span>O5<span
1832style='mso-spacerun:yes'>      </span>O:<br>
1833values:<span style='mso-spacerun:yes'>   </span>0.32553<span
1834style='mso-spacerun:yes'>   </span>0.48512<span style='mso-spacerun:yes'>  
1835</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00811<br>
1836sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1837</span>0.00042<span style='mso-spacerun:yes'>   </span>0.00043<span
1838style='mso-spacerun:yes'>                   </span>0.00104<br>
1839<span style='mso-spacerun:yes'>    </span>O6<span
1840style='mso-spacerun:yes'>      </span>O:<br>
1841values:<span style='mso-spacerun:yes'>   </span>0.58982<span
1842style='mso-spacerun:yes'>   </span>0.46887<span style='mso-spacerun:yes'>  
1843</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.01071<br>
1844sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1845</span>0.00044<span style='mso-spacerun:yes'>   </span>0.00047<span
1846style='mso-spacerun:yes'>                   </span>0.00110<br>
1847<span style='mso-spacerun:yes'>    </span>O7<span
1848style='mso-spacerun:yes'>      </span>O:<br>
1849values:<span style='mso-spacerun:yes'>   </span>0.33994<span
1850style='mso-spacerun:yes'>   </span>0.25894<span style='mso-spacerun:yes'>  
1851</span>0.07098<span style='mso-spacerun:yes'>   </span>1.000 0.01035<br>
1852sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1853</span>0.00035<span style='mso-spacerun:yes'>   </span>0.00034<span
1854style='mso-spacerun:yes'>   </span>0.00034<span
1855style='mso-spacerun:yes'>         </span>0.00077<br>
1856<br>
1857Phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><span
1858style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
1859</span>PWDR FAP.XRA: BANK1<br>
1860---------------------------------------------------------------------------------------------------<br>
1861Final refinement RF, RF^2 = 3.27%, 7.65% on 325 reflections<br>
1862<br>
1863Size model:<span style='mso-spacerun:yes'>     </span>isotropic
1864equatorial:<span style='mso-spacerun:yes'>       </span>0.400, sig:<span
1865style='mso-spacerun:yes'>   </span>0.070 LG mix <span class=SpellE>coeff</span>.:<span
1866style='mso-spacerun:yes'>      </span>1.0000<br>
1867<br>
1868<span class=SpellE>Mustrain</span> model: isotropic equatorial:<span
1869style='mso-spacerun:yes'>       </span>966.1, sig:<span
1870style='mso-spacerun:yes'>     </span>25.3 LG mix <span class=SpellE>coeff</span>.:<span
1871style='mso-spacerun:yes'>      </span>1.0000<br>
1872<br>
1873Histogram:<span style='mso-spacerun:yes'>  </span>PWDR FAP.XRA: BANK1<span
1874style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
1875</span>0<br>
1876---------------------------------------------------------------------------------------------------<br>
1877Final refinement <span class=SpellE>wRp</span> = 10.20% on 5751 observations in
1878this histogram<br>
1879Instrument type:<span style='mso-spacerun:yes'>  </span>Bragg-Brentano<br>
1880<br>
1881Sample Parameters:<br>
1882names :<span style='mso-spacerun:yes'>         </span>Scale<span
1883style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
1884</span>Transparency<br>
1885values:<span style='mso-spacerun:yes'>       </span>42.2328<span
1886style='mso-spacerun:yes'>       </span>67.4518<span
1887style='mso-spacerun:yes'>        </span>0.0000<br>
1888sig<span style='mso-spacerun:yes'>   </span>:<span
1889style='mso-spacerun:yes'>        </span>0.1416<span
1890style='mso-spacerun:yes'>        </span>0.3528<br>
1891<br>
1892Background function:<span style='mso-spacerun:yes'>  </span>log interpolate<br>
1893value :<span style='mso-spacerun:yes'>      </span>623.3<span
1894style='mso-spacerun:yes'>     </span>404.2<span style='mso-spacerun:yes'>    
1895</span>262.4<span style='mso-spacerun:yes'>     </span>153.8<span
1896style='mso-spacerun:yes'>     </span>104.4<span style='mso-spacerun:yes'>    
1897</span>71.28<span style='mso-spacerun:yes'>     </span>50.69<span
1898style='mso-spacerun:yes'>     </span>49.62<span style='mso-spacerun:yes'>    
1899</span>61.33<br>
1900sig<span style='mso-spacerun:yes'>   </span>:<span
1901style='mso-spacerun:yes'>      </span>5.265<span style='mso-spacerun:yes'>    
1902</span>3.069<span style='mso-spacerun:yes'>     </span>2.323<span
1903style='mso-spacerun:yes'>     </span>1.753<span style='mso-spacerun:yes'>    
1904</span>1.311<span style='mso-spacerun:yes'>    </span>0.9978<span
1905style='mso-spacerun:yes'>    </span>0.9045<span style='mso-spacerun:yes'>    
1906</span>1.121<span style='mso-spacerun:yes'>     </span>1.425<o:p></o:p></span></p>
1907
1908<h2><span class=GramE>Step 9.</span> Draw the structure</h2>
1909
1910<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
1911ions as tetrahedra and the <span class=SpellE>Ca</span> and F atoms as balls.
1912Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
1913"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1914minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>
1915in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1916mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1917minor-latin'>GSAS-II data tree</span></b> and selecting the <b
1918style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1919mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1920minor-latin'>Drawing Options</span></b> tab. The <b style='mso-bidi-font-weight:
1921normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1922minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
1923data for <span class=SpellE>fap</span></span></b> window shows <b
1924style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1925mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1926minor-latin'>Drawing controls</span></b></p>
1927
1928<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1929 id="Picture_x0020_27" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:274.5pt;
1930 height:260.25pt;visibility:visible;mso-wrap-style:square'>
1931 <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
1932</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=347
1933src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1934
1935<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
1936style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1937mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1938minor-latin'>fap</span></b></span> showing some balls in various colors.</p>
1939
1940<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1941 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:413.25pt;
1942 height:339pt;visibility:visible;mso-wrap-style:square'>
1943 <v:imagedata src="Laboratory%20X_files/image017.png" o:title=""/>
1944</v:shape><![endif]--><![if !vml]><img border=0 width=551 height=452
1945src="Laboratory%20X_files/image018.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1946
1947<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
1948normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1949minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Drawing
1950controls; </span></b>you can change them to change the how the structure is
1951displayed. Set the <b style='mso-bidi-font-weight:normal'><span
1952style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1953mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show unit
1954cell?</span></b> <span class=GramE>check</span> box (the drawing will show the
1955unit cell edges) and then press the <b style='mso-bidi-font-weight:normal'><span
1956style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1957mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw atoms</span></b>
1958tab; this will show the list of atoms that are drawn in the picture.</p>
1959
1960<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1961 id="Picture_x0020_30" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt;
1962 height:225pt;visibility:visible;mso-wrap-style:square'>
1963 <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/>
1964</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300
1965src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
1966
1967<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
1968normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1969minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1970table; there are columns that allow you to change how the atoms are displayed,
1971their labels and their color all controlled on an atom-by-atom basis. Now if
1972the contents of the <b style='mso-bidi-font-weight:normal'><span
1973style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1974mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1975table change (e.g. by refinement) then you must manually update the <b
1976style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1977mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1978minor-latin'>Draw Atoms</span></b> table by erasing all the <b
1979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1980mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1981minor-latin'>Draw Atoms</span></b>. They are then automatically refreshed from
1982the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1983mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1984minor-latin'>Atoms</span></b> table with the new values. Do this by selecting
1985all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1987minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left
1988corner of the table. All atoms will be highlighted in dark gray. Then press <b
1989style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1990mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1991minor-latin'>Edit/Delete atoms</span></b> in the <b style='mso-bidi-font-weight:
1992normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1993minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
1994Atoms</span></b> menu. All the atoms will vanish and then reappear with updated
1995values. Now we can draw the structure assured that we are using the final
1996result from the refinement. </p>
1997
1998<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
1999tetrahedra and balls for the F and <span class=SpellE>Ca</span> atoms in a unit
2000cell box (the box should already be visible) do the following steps:</p>
2001
2002<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2003style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2004style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2005all the atoms in the <b style='mso-bidi-font-weight:normal'><span
2006style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2007mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2008tab by double clicking in upper left corner box of the table. All atoms in the
2009table are then displayed in dark gray and they all are green on the drawing
2010indicating their selection.</p>
2011
2012<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2013style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2014style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2015<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2016mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2017minor-latin'>Edit/Fill unit cell</span></b> from the <b style='mso-bidi-font-weight:
2018normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2019minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2020Atoms</span></b> menu. The drawing will show the unit cell filled with atoms in
2021positions equivalent to the original set and the <b style='mso-bidi-font-weight:
2022normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2023minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2024Atoms</span></b> table will have all of them listed. The <span class=SpellE><b
2025style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2026mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2027minor-latin'>Sym</span></b></span><b style='mso-bidi-font-weight:normal'><span
2028style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2029mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Op</span></b>
2030column in the table shows the symmetry operator number and unit cell
2031translation used to generate that position.</p>
2032
2033<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2034style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2035style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2036click on the column label <b style='mso-bidi-font-weight:normal'><span
2037style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2038mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>.
2039A small dialog window will appear with a list of element types in this
2040structure. Select <b style='mso-bidi-font-weight:normal'><span
2041style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2042mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2043by checking the box and then press <b style='mso-bidi-font-weight:normal'><span
2044style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2045mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2046All the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2047mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2048minor-latin'>P</span></b> atoms will be bright green and they will be
2049highlighted in dark gray in the table</p>
2050
2051<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2052style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2053style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2054<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2055mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2056minor-latin'>Edit/Fill CN-sphere</span></b> in the <b style='mso-bidi-font-weight:
2057normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2058minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2059Atoms</span></b> menu. Each <b style='mso-bidi-font-weight:normal'><span
2060style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2061mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2062atom will now have its full complement of 4 O atoms.</p>
2063
2064<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2065style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2066style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Repeat
2067step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
2068style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2069mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2070atoms again.</p>
2071
2072<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2073style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2074style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2075<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2076mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2077minor-latin'>Edit/Atom style</span></b> from the <b style='mso-bidi-font-weight:
2078normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2079minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2080Atoms</span></b> menu. A small dialog bow will appear with a list of possible
2081atom drawing styles. Notice the first one is blank; that will cause the atom to
2082not be drawn. Select <b style='mso-bidi-font-weight:normal'><span
2083style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2084mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>polyhedral</span></b>
2085and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2086mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2087minor-latin'>OK</span></b>. Each <b style='mso-bidi-font-weight:normal'><span
2088style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2089mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2090atom will be drawn as a brass colored polyhedron (with too many faces to be a
2091tetrahedron because a nearby <span class=SpellE>Ca</span> atom was included –
2092this will be fixed in a moment).</p>
2093
2094<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2095style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2096style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2097<span class=GramE>do step</span> 3 yet again but this time select the <b
2098style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2099mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2100minor-latin'>O</span></b> atoms.</p>
2101
2102<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2103style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
2104style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2105<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2106mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2107minor-latin'>Edit/Atom style</span></b> and pick the blank entry and press <b
2108style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2109mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2110minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
2111class=SpellE>polyhedra</span> and the <span class=SpellE>Ca</span> and F atoms.</p>
2112
2113<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2114style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
2115style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2116the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2117mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2118minor-latin'>Drawing Options</span></b> tab and change the <b style='mso-bidi-font-weight:
2119normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2120minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond
2121search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
2122style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2123mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.80</span></b>
2124and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2125mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2126minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
2127immediately change to tetrahedra.</p>
2128
2129<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2130style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
2131style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>You
2132can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2133"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2134minor-latin;mso-bidi-theme-font:minor-latin'>van der Waals scale</span></b> to
2135make all the balls any size you desire.</p>
2136
2137<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2138style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
2139style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>If
2140you don’t like the fact that both <span class=SpellE>Ca</span> and F are in a
2141very similar green, you can change this. Select the <b style='mso-bidi-font-weight:
2142normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2143minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2144Atoms</span></b> tab, then do step 3 selecting the <span class=SpellE><b
2145style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2146mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2147minor-latin'>Ca</span></b></span> atoms.</p>
2148
2149<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2150style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span
2151style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
2152<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2153mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2154minor-latin'>Edit/Atom color</span></b> in the <b style='mso-bidi-font-weight:
2155normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2156minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2157Atoms</span></b> menu. A color selection dialog box will appear (NB: this
2158dialog is operating system dependent – we will assume you are using a Windows7
2159machine). The dialog box looks like (I pressed <b style='mso-bidi-font-weight:
2160normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2161minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Define
2162Custom Colors</span></b>)</p>
2163
2164<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2165 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt;
2166 height:245.25pt;visibility:visible;mso-wrap-style:square'>
2167 <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/>
2168</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327
2169src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2170
2171<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
2172to either a) choose your color by finding it in <b style='mso-bidi-font-weight:
2173normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2174minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Basic
2175colors</span></b> and then press <b style='mso-bidi-font-weight:normal'><span
2176style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2177mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2178or b) press <b style='mso-bidi-font-weight:normal'><span style='font-family:
2179"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2180minor-latin;mso-bidi-theme-font:minor-latin'>Define Custom Colors</span></b>, move
2181the cross around on the spectrum display, set the vertical slider for the
2182luminosity (<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2183style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2184mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ColorSolid</span></b></span>
2185will show the result), and then press <b style='mso-bidi-font-weight:normal'><span
2186style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2187mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2188The drawing will now show that color for the atoms and the color will appear in
2189the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2190mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2191minor-latin'>Draw Atoms</span></b> table. If you don’t like your colors select <b
2192style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2193mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2194minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
2195default colors. In my drawing I’ve made the <span class=SpellE>Ca</span> atoms
2196a medium gray</p>
2197
2198<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2199 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt;
2200 height:372pt;visibility:visible;mso-wrap-style:square'>
2201 <v:imagedata src="Laboratory%20X_files/image021.png" o:title=""/>
2202</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
2203src="Laboratory%20X_files/image022.png" v:shapes="Picture_x0020_288"><![endif]></span></p>
2204
2205<h2><span class=GramE>Step 10.</span> Calculate bond distances and angles</h2>
2206
2207<p class=MsoNormal>GSAS-II will compute all the distances and angles among all
2208the atoms you select in the Atoms table with controls on the range of atom-atom
2209distances to consider either globally or by atom type. </p>
2210
2211<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2212style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2213style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
2214start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2215"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2216minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab in <b
2217style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2218mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2219minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
2220
2221<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2222style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2223style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2224the first <span class=SpellE>Ca</span> atoms by clicking on its row label (<span
2225class=GramE>an</span> “<b style='mso-bidi-font-weight:normal'><span
2226style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2227mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0</span></b>”).
2228Add to the selection the other <span class=SpellE>Ca</span> atom and the P atom
2229in the same way with the Ctrl key down; all will be highlighted in dark gray.</p>
2230
2231<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
2232style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2233style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2234<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2235mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2236minor-latin'>Compute/Distances Angles</span></b> from the <b style='mso-bidi-font-weight:
2237normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2238minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2239menu. A small dialog box will appear</p>
2240
2241<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2242 id="Picture_x0020_289" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
2243 height:193.5pt;visibility:visible;mso-wrap-style:square'>
2244 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/>
2245</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
2246src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
2247
2248<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
2249on various atom radii to consider for both distance and angle calculations as
2250well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
2251tetrahedra the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2252"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2253minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b> and <b
2254style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2255mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2256minor-latin'>Angle search factors</span></b> may be too large for this case.
2257Change both to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2258"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2259minor-latin;mso-bidi-theme-font:minor-latin'>0.8</span></b> and press <b
2260style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2261mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2262minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted
2263tables of individual atom distances and angles with <span class=SpellE>esds</span>
2264as appropriate for the two <span class=SpellE>Ca</span> atoms and the P atom.</p>
2265
2266<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
2267<span style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for
2268phase <span class=SpellE>fap</span><br>
2269********************************************************************************<br>
2270<br>
2271<span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br>
2272<span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span>
2273primitive hexagonal<br>
2274<span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br>
2275<span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br>
2276<span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br>
2277<br>
2278<span style='mso-spacerun:yes'> </span>The equivalent positions are:<br>
2279<span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
2280</span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
2281style='mso-spacerun:yes'>    </span>Z<span
2282style='mso-spacerun:yes'>               </span>( 2)<span
2283style='mso-spacerun:yes'>    </span>X-Y,<span style='mso-spacerun:yes'>   
2284</span>X ,1/2+Z<br>
2285<span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
2286</span>-Y ,<span style='mso-spacerun:yes'>   </span>X-Y,<span
2287style='mso-spacerun:yes'>    </span>Z<span
2288style='mso-spacerun:yes'>               </span>( 4)<span
2289style='mso-spacerun:yes'>    </span>-X ,<span style='mso-spacerun:yes'>  
2290</span>-Y ,1/2+Z<br>
2291<span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>   
2292</span>Y-X,<span style='mso-spacerun:yes'>   </span>-X ,<span
2293style='mso-spacerun:yes'>    </span>Z<span
2294style='mso-spacerun:yes'>               </span>( 6)<span
2295style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
2296</span>Y-X,1/2+Z<br>
2297<br>
2298<br>
2299<span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773
2300c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span
2301class=GramE>gamma</span> = 120. Volume = 523.912(8)<br>
2302<br>
2303<span style='mso-spacerun:yes'> </span>Distances &amp; angles <span
2304class=GramE>for<span style='mso-spacerun:yes'>  </span>CA1</span><span
2305style='mso-spacerun:yes'>  </span>at<span style='mso-spacerun:yes'>     
2306</span>0.333333<span style='mso-spacerun:yes'>    </span>0.666667 0.00176(29)<br>
2307********************************************************************************<br>
2308<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2309</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2310class=GramE>dist.</span><span style='mso-spacerun:yes'>       </span>CA1<span
2311style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2312style='mso-spacerun:yes'>          </span>O5<span
2313style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2314style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2315style='mso-spacerun:yes'>          </span>O6<span
2316style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><br>
2317<span style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2318</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2319style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'> 
2320</span>3.4674(30)<br>
2321<span style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2322</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2323style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'> 
2324</span>3.4190(14)<span style='mso-spacerun:yes'>    </span>180.000<br>
2325<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2326</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2327style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2328</span>2.3872(28)<span style='mso-spacerun:yes'>   </span>135.73(14)<span
2329style='mso-spacerun:yes'>  </span>44.27(14)<br>
2330<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2331</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2332style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
2333</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>135.73(14)<span
2334style='mso-spacerun:yes'>  </span>44.27(14)<span style='mso-spacerun:yes'>  
2335</span>74.38(21)<br>
2336<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2337</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2338style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
2339</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>135.73(14)<span
2340style='mso-spacerun:yes'>  </span>44.27(14)<span style='mso-spacerun:yes'>  
2341</span>74.38(21)<span style='mso-spacerun:yes'>   </span>74.38(21)<br>
2342<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2343</span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
2344style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
2345</span>2.4603(30)<span style='mso-spacerun:yes'>   </span>45.20(15)<span
2346style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2347</span>124.33(22)<span style='mso-spacerun:yes'>  </span>154.25(23)<span
2348style='mso-spacerun:yes'>  </span>92.82(17)<br>
2349<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2350</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2351style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'>  
2352</span>2.460(4)<span style='mso-spacerun:yes'>    </span>45.20(15)<span
2353style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2354</span>92.81(17)<span style='mso-spacerun:yes'>   </span>124.33(22)<span
2355style='mso-spacerun:yes'>  </span>154.25(23)<span style='mso-spacerun:yes'> 
2356</span>75.83(23)<br>
2357<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2358</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2359style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'>  
2360</span>2.460(4)<span style='mso-spacerun:yes'>    </span>45.20(15)<span
2361style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2362</span>154.25(23)<span style='mso-spacerun:yes'>  </span>92.82(17)<span
2363style='mso-spacerun:yes'>   </span>124.33(22)<span style='mso-spacerun:yes'> 
2364</span>75.83(23)<span style='mso-spacerun:yes'>   </span>75.83(23)<br>
2365<br>
2366<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2367style='mso-spacerun:yes'>  </span>CA2<span style='mso-spacerun:yes'> 
2368</span>at<span style='mso-spacerun:yes'>   </span>0.24157(15) 0.99219(19)<span
2369style='mso-spacerun:yes'>        </span>0.25<br>
2370********************************************************************************<br>
2371<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2372</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2373class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
2374style='mso-spacerun:yes'>          </span>O6<span
2375style='mso-spacerun:yes'>          </span>O7<span
2376style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
2377style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
2378<span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
2379</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2380style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2381</span>2.3016(11)<br>
2382<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2383</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2384style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
2385</span>2.355(4)<span style='mso-spacerun:yes'>    </span>152.08(23)<br>
2386<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2387</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2388style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2389</span>2.5131(29)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2390style='mso-spacerun:yes'>   </span>74.61(21)<br>
2391<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2392</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2393style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
2394</span>2.3441(29)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2395style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2396</span>135.16(23)<br>
2397<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2398</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2399style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
2400</span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2401style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2402</span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
2403<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2404</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2405style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2406</span>2.5131(25)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2407style='mso-spacerun:yes'>   </span>74.61(21)<span style='mso-spacerun:yes'>  
2408</span>58.75(24)<span style='mso-spacerun:yes'>   </span>77.52(11)<span
2409style='mso-spacerun:yes'>   </span>135.16(23)<br>
2410<br>
2411<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2412style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
2413</span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
2414style='mso-spacerun:yes'>    </span><span
2415style='mso-spacerun:yes'>    </span>0.25<br>
2416********************************************************************************<br>
2417<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2418</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2419class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2420style='mso-spacerun:yes'>          </span>O6<span
2421style='mso-spacerun:yes'>          </span>O7<br>
2422<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2423</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2424style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
2425</span>1.548(4)<br>
2426<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2427</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2428style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2429</span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
2430<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2431</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2432style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2433</span>1.5161(26)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2434style='mso-spacerun:yes'>  </span>108.59(29)<br>
2435<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2436</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
2437style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2438</span>1.5161(24)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2439style='mso-spacerun:yes'>  </span>108.59(29)<span style='mso-spacerun:yes'>  
2440</span>108.8(4)<o:p></o:p></span></p>
2441
2442<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom; you
2443can repeat the calculation with somewhat smaller <span class=SpellE>Ca</span>
2444radii to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
2445style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2446mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
2447and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2448mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2449minor-latin'>Angle</span></b> <span class=SpellE>Ca</span> radii to 2.1 and
24501.9, respectively, gave</p>
2451
2452<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
2453<span style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for
2454phase <span class=SpellE>fap</span><br>
2455********************************************************************************<br>
2456<br>
2457<span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br>
2458<span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span>
2459primitive hexagonal<br>
2460<span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br>
2461<span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br>
2462<span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br>
2463<br>
2464<span style='mso-spacerun:yes'> </span>The equivalent positions are:<br>
2465<span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
2466</span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
2467style='mso-spacerun:yes'>    </span>Z<span
2468style='mso-spacerun:yes'>               </span>( 2)<span
2469style='mso-spacerun:yes'>    </span>X-Y,<span style='mso-spacerun:yes'>   
2470</span>X ,1/2+Z<br>
2471<span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
2472</span>-Y ,<span style='mso-spacerun:yes'>   </span>X-Y,<span
2473style='mso-spacerun:yes'>    </span>Z<span
2474style='mso-spacerun:yes'>               </span>( 4)<span
2475style='mso-spacerun:yes'>    </span>-X ,<span style='mso-spacerun:yes'>  
2476</span>-Y ,1/2+Z<br>
2477<span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>   
2478</span>Y-X,<span style='mso-spacerun:yes'>   </span>-X ,<span
2479style='mso-spacerun:yes'>    </span>Z<span
2480style='mso-spacerun:yes'>               </span>( 6)<span
2481style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
2482</span>Y-X,1/2+Z<br>
2483<br>
2484<br>
2485<span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773
2486c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span
2487class=GramE>gamma</span> = 120. Volume = 523.912(8)<br>
2488<br>
2489<span style='mso-spacerun:yes'> </span>Distances &amp; angles <span
2490class=GramE>for<span style='mso-spacerun:yes'>  </span>CA1</span><span
2491style='mso-spacerun:yes'>  </span>at<span style='mso-spacerun:yes'>     
2492</span>0.333333<span style='mso-spacerun:yes'>    </span>0.666667 0.00176(29)<br>
2493********************************************************************************<br>
2494<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2495</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2496class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2497style='mso-spacerun:yes'>    </span><span
2498style='mso-spacerun:yes'>      </span><span class=SpellE>O5</span><span
2499style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2500style='mso-spacerun:yes'>          </span>O6<span
2501style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><br>
2502<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2503</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2504style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2505</span>2.3872(28)<br>
2506<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2507</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2508style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
2509</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>74.38(21)<br>
2510<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2511</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2512style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
2513</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>74.38(21)<span
2514style='mso-spacerun:yes'>   </span>74.38(21)<br>
2515<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2516</span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
2517style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
2518</span>2.4603(30)<span style='mso-spacerun:yes'>   </span>124.33(22)<span
2519style='mso-spacerun:yes'>  </span>154.25(23)<span style='mso-spacerun:yes'> 
2520</span>92.82(17)<br>
2521<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2522</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2523style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'>  
2524</span>2.460(4)<span style='mso-spacerun:yes'>    </span>92.81(17)<span
2525style='mso-spacerun:yes'>   </span>124.33(22)<span style='mso-spacerun:yes'> 
2526</span>154.25(23)<span style='mso-spacerun:yes'>  </span>75.83(23)<br>
2527<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2528</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2529style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'>  
2530</span>2.460(4)<span style='mso-spacerun:yes'>    </span>154.25(23)<span
2531style='mso-spacerun:yes'>  </span>92.82(17)<span style='mso-spacerun:yes'>  
2532</span>124.33(22)<span style='mso-spacerun:yes'>  </span>75.83(23)<span
2533style='mso-spacerun:yes'>   </span>75.83(23)<br>
2534<br>
2535<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2536style='mso-spacerun:yes'>  </span>CA2<span style='mso-spacerun:yes'> 
2537</span>at<span style='mso-spacerun:yes'>   </span>0.24157(15) 0.99219(19)<span
2538style='mso-spacerun:yes'>        </span>0.25<br>
2539********************************************************************************<br>
2540<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2541</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2542class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
2543style='mso-spacerun:yes'>          </span>O6<span
2544style='mso-spacerun:yes'>          </span>O7<span
2545style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
2546style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
2547<span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
2548</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2549style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2550</span>2.3016(11)<br>
2551<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2552</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2553style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
2554</span>2.355(4)<span style='mso-spacerun:yes'>    </span>152.08(23)<br>
2555<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2556</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2557style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2558</span>2.5131(29)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2559style='mso-spacerun:yes'>   </span>74.61(21)<br>
2560<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2561</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2562style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
2563</span>2.3441(29)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2564style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2565</span>135.16(23)<br>
2566<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2567</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2568style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
2569</span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2570style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2571</span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
2572<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2573</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2574style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2575</span>2.5131(25)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2576style='mso-spacerun:yes'>   </span>74.61(21)<span style='mso-spacerun:yes'>  
2577</span>58.75(24)<span style='mso-spacerun:yes'>   </span>77.52(11)<span
2578style='mso-spacerun:yes'>   </span>135.16(23)<br>
2579<br>
2580<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2581style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
2582</span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
2583style='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
2587class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2588style='mso-spacerun:yes'>          </span>O6<span
2589style='mso-spacerun:yes'>          </span>O7<br>
2590<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2591</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2592style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
2593</span>1.548(4)<br>
2594<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2595</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2596style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2597</span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
2598<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2599</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2600style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2601</span>1.5161(26)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2602style='mso-spacerun:yes'>  </span>108.59(29)<br>
2603<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2604</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
2605style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2606</span>1.5161(24)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2607style='mso-spacerun:yes'>  </span>108.59(29)<span style='mso-spacerun:yes'>  
2608</span>108.8(4)<o:p></o:p></span></p>
2609
2610<p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p>
2611
2612<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
2613class=SpellE>fluroapatite</span>.</p>
2614
2615<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
2616
2617<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
2618
2619</div>
2620
2621</body>
2622
2623</html>
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