source: trunk/help/Laboratory X.htm @ 608

Last change on this file since 608 was 608, checked in by vondreele, 10 years ago
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385h2
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387        mso-style-unhide:no;
388        mso-style-qformat:yes;
389        mso-style-link:"Heading 2 Char";
390        mso-margin-top-alt:auto;
391        margin-right:0in;
392        mso-margin-bottom-alt:auto;
393        margin-left:0in;
394        mso-pagination:widow-orphan;
395        mso-outline-level:2;
396        font-size:18.0pt;
397        font-family:"Times New Roman","serif";
398        mso-fareast-font-family:"Times New Roman";
399        mso-fareast-theme-font:minor-fareast;
400        font-weight:bold;}
401h3
402        {mso-style-priority:9;
403        mso-style-unhide:no;
404        mso-style-qformat:yes;
405        mso-style-link:"Heading 3 Char";
406        mso-margin-top-alt:auto;
407        margin-right:0in;
408        mso-margin-bottom-alt:auto;
409        margin-left:0in;
410        mso-pagination:widow-orphan;
411        mso-outline-level:3;
412        font-size:13.5pt;
413        font-family:"Times New Roman","serif";
414        mso-fareast-font-family:"Times New Roman";
415        mso-fareast-theme-font:minor-fareast;
416        font-weight:bold;}
417h4
418        {mso-style-noshow:yes;
419        mso-style-priority:9;
420        mso-style-qformat:yes;
421        mso-style-link:"Heading 4 Char";
422        mso-style-next:Normal;
423        margin-top:10.0pt;
424        margin-right:0in;
425        margin-bottom:0in;
426        margin-left:0in;
427        margin-bottom:.0001pt;
428        mso-pagination:widow-orphan lines-together;
429        page-break-after:avoid;
430        mso-outline-level:4;
431        font-size:13.0pt;
432        font-family:"Cambria","serif";
433        mso-ascii-font-family:Cambria;
434        mso-ascii-theme-font:major-latin;
435        mso-fareast-font-family:"Times New Roman";
436        mso-fareast-theme-font:major-fareast;
437        mso-hansi-font-family:Cambria;
438        mso-hansi-theme-font:major-latin;
439        mso-bidi-font-family:"Times New Roman";
440        mso-bidi-theme-font:major-bidi;
441        color:#4F81BD;
442        mso-themecolor:accent1;
443        font-weight:bold;
444        font-style:italic;}
445h5
446        {mso-style-noshow:yes;
447        mso-style-priority:9;
448        mso-style-qformat:yes;
449        mso-style-link:"Heading 5 Char";
450        mso-margin-top-alt:auto;
451        margin-right:0in;
452        mso-margin-bottom-alt:auto;
453        margin-left:0in;
454        mso-pagination:widow-orphan;
455        mso-outline-level:5;
456        font-size:12.0pt;
457        font-family:"Times New Roman","serif";
458        mso-fareast-font-family:"Times New Roman";
459        mso-fareast-theme-font:minor-fareast;
460        color:#4F4FFF;
461        font-weight:bold;}
462a:link, span.MsoHyperlink
463        {mso-style-priority:99;
464        color:blue;
465        text-decoration:underline;
466        text-underline:single;}
467a:visited, span.MsoHyperlinkFollowed
468        {mso-style-noshow:yes;
469        mso-style-priority:99;
470        color:purple;
471        text-decoration:underline;
472        text-underline:single;}
473p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
474        {mso-style-noshow:yes;
475        mso-style-priority:99;
476        mso-style-link:"Document Map Char";
477        margin:0in;
478        margin-bottom:.0001pt;
479        mso-pagination:widow-orphan;
480        font-size:8.0pt;
481        font-family:"Tahoma","sans-serif";
482        mso-fareast-font-family:"Times New Roman";
483        mso-fareast-theme-font:minor-fareast;}
484p
485        {mso-style-noshow:yes;
486        mso-style-priority:99;
487        mso-margin-top-alt:auto;
488        margin-right:0in;
489        mso-margin-bottom-alt:auto;
490        margin-left:0in;
491        mso-pagination:widow-orphan;
492        font-size:12.0pt;
493        font-family:"Times New Roman","serif";
494        mso-fareast-font-family:"Times New Roman";
495        mso-fareast-theme-font:minor-fareast;}
496pre
497        {mso-style-noshow:yes;
498        mso-style-priority:99;
499        mso-style-link:"HTML Preformatted Char";
500        margin:0in;
501        margin-bottom:.0001pt;
502        mso-pagination:widow-orphan;
503        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;
504        font-size:10.0pt;
505        font-family:"Courier New";
506        mso-fareast-font-family:"Times New Roman";}
507p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
508        {mso-style-noshow:yes;
509        mso-style-priority:99;
510        mso-style-link:"Balloon Text Char";
511        margin:0in;
512        margin-bottom:.0001pt;
513        mso-pagination:widow-orphan;
514        font-size:8.0pt;
515        font-family:"Tahoma","sans-serif";
516        mso-fareast-font-family:"Times New Roman";
517        mso-fareast-theme-font:minor-fareast;}
518span.MsoPlaceholderText
519        {mso-style-noshow:yes;
520        mso-style-priority:99;
521        mso-style-unhide:no;
522        color:gray;}
523p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
524        {mso-style-priority:1;
525        mso-style-unhide:no;
526        mso-style-qformat:yes;
527        mso-style-parent:"";
528        margin:0in;
529        margin-bottom:.0001pt;
530        mso-pagination:widow-orphan;
531        font-size:12.0pt;
532        font-family:"Times New Roman","serif";
533        mso-fareast-font-family:"Times New Roman";
534        mso-fareast-theme-font:minor-fareast;}
535p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
536        {mso-style-priority:34;
537        mso-style-unhide:no;
538        mso-style-qformat:yes;
539        margin-top:0in;
540        margin-right:0in;
541        margin-bottom:0in;
542        margin-left:.5in;
543        margin-bottom:.0001pt;
544        mso-add-space:auto;
545        mso-pagination:widow-orphan;
546        font-size:12.0pt;
547        font-family:"Times New Roman","serif";
548        mso-fareast-font-family:"Times New Roman";
549        mso-fareast-theme-font:minor-fareast;}
550p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
551        {mso-style-priority:34;
552        mso-style-unhide:no;
553        mso-style-qformat:yes;
554        mso-style-type:export-only;
555        margin-top:0in;
556        margin-right:0in;
557        margin-bottom:0in;
558        margin-left:.5in;
559        margin-bottom:.0001pt;
560        mso-add-space:auto;
561        mso-pagination:widow-orphan;
562        font-size:12.0pt;
563        font-family:"Times New Roman","serif";
564        mso-fareast-font-family:"Times New Roman";
565        mso-fareast-theme-font:minor-fareast;}
566p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
567        {mso-style-priority:34;
568        mso-style-unhide:no;
569        mso-style-qformat:yes;
570        mso-style-type:export-only;
571        margin-top:0in;
572        margin-right:0in;
573        margin-bottom:0in;
574        margin-left:.5in;
575        margin-bottom:.0001pt;
576        mso-add-space:auto;
577        mso-pagination:widow-orphan;
578        font-size:12.0pt;
579        font-family:"Times New Roman","serif";
580        mso-fareast-font-family:"Times New Roman";
581        mso-fareast-theme-font:minor-fareast;}
582p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
583        {mso-style-priority:34;
584        mso-style-unhide:no;
585        mso-style-qformat:yes;
586        mso-style-type:export-only;
587        margin-top:0in;
588        margin-right:0in;
589        margin-bottom:0in;
590        margin-left:.5in;
591        margin-bottom:.0001pt;
592        mso-add-space:auto;
593        mso-pagination:widow-orphan;
594        font-size:12.0pt;
595        font-family:"Times New Roman","serif";
596        mso-fareast-font-family:"Times New Roman";
597        mso-fareast-theme-font:minor-fareast;}
598span.MsoIntenseReference
599        {mso-style-priority:32;
600        mso-style-unhide:no;
601        mso-style-qformat:yes;
602        font-variant:small-caps;
603        color:#C0504D;
604        mso-themecolor:accent2;
605        letter-spacing:.25pt;
606        font-weight:bold;
607        text-decoration:underline;
608        text-underline:single;}
609span.BalloonTextChar
610        {mso-style-name:"Balloon Text Char";
611        mso-style-noshow:yes;
612        mso-style-priority:99;
613        mso-style-unhide:no;
614        mso-style-locked:yes;
615        mso-style-link:"Balloon Text";
616        mso-ansi-font-size:8.0pt;
617        mso-bidi-font-size:8.0pt;
618        font-family:"Tahoma","sans-serif";
619        mso-ascii-font-family:Tahoma;
620        mso-fareast-font-family:"Times New Roman";
621        mso-fareast-theme-font:minor-fareast;
622        mso-hansi-font-family:Tahoma;
623        mso-bidi-font-family:Tahoma;}
624span.DocumentMapChar
625        {mso-style-name:"Document Map Char";
626        mso-style-noshow:yes;
627        mso-style-priority:99;
628        mso-style-unhide:no;
629        mso-style-locked:yes;
630        mso-style-link:"Document Map";
631        mso-ansi-font-size:8.0pt;
632        mso-bidi-font-size:8.0pt;
633        font-family:"Tahoma","sans-serif";
634        mso-ascii-font-family:Tahoma;
635        mso-fareast-font-family:"Times New Roman";
636        mso-fareast-theme-font:minor-fareast;
637        mso-hansi-font-family:Tahoma;
638        mso-bidi-font-family:Tahoma;}
639span.Heading1Char
640        {mso-style-name:"Heading 1 Char";
641        mso-style-priority:9;
642        mso-style-unhide:no;
643        mso-style-locked:yes;
644        mso-style-link:"Heading 1";
645        mso-ansi-font-size:24.0pt;
646        mso-bidi-font-size:24.0pt;
647        font-family:"Times New Roman","serif";
648        mso-ascii-font-family:"Times New Roman";
649        mso-fareast-font-family:"Times New Roman";
650        mso-fareast-theme-font:minor-fareast;
651        mso-hansi-font-family:"Times New Roman";
652        mso-bidi-font-family:"Times New Roman";
653        mso-font-kerning:18.0pt;
654        font-weight:bold;}
655span.Heading2Char
656        {mso-style-name:"Heading 2 Char";
657        mso-style-priority:9;
658        mso-style-unhide:no;
659        mso-style-locked:yes;
660        mso-style-link:"Heading 2";
661        mso-ansi-font-size:18.0pt;
662        mso-bidi-font-size:18.0pt;
663        font-family:"Times New Roman","serif";
664        mso-ascii-font-family:"Times New Roman";
665        mso-fareast-font-family:"Times New Roman";
666        mso-fareast-theme-font:minor-fareast;
667        mso-hansi-font-family:"Times New Roman";
668        mso-bidi-font-family:"Times New Roman";
669        font-weight:bold;}
670span.Heading3Char
671        {mso-style-name:"Heading 3 Char";
672        mso-style-priority:9;
673        mso-style-unhide:no;
674        mso-style-locked:yes;
675        mso-style-link:"Heading 3";
676        mso-ansi-font-size:13.5pt;
677        mso-bidi-font-size:13.5pt;
678        font-family:"Times New Roman","serif";
679        mso-ascii-font-family:"Times New Roman";
680        mso-fareast-font-family:"Times New Roman";
681        mso-fareast-theme-font:minor-fareast;
682        mso-hansi-font-family:"Times New Roman";
683        mso-bidi-font-family:"Times New Roman";
684        font-weight:bold;}
685span.Heading4Char
686        {mso-style-name:"Heading 4 Char";
687        mso-style-noshow:yes;
688        mso-style-priority:9;
689        mso-style-unhide:no;
690        mso-style-locked:yes;
691        mso-style-link:"Heading 4";
692        mso-ansi-font-size:13.0pt;
693        mso-bidi-font-size:13.0pt;
694        font-family:"Cambria","serif";
695        mso-ascii-font-family:Cambria;
696        mso-ascii-theme-font:major-latin;
697        mso-fareast-font-family:"Times New Roman";
698        mso-fareast-theme-font:major-fareast;
699        mso-hansi-font-family:Cambria;
700        mso-hansi-theme-font:major-latin;
701        mso-bidi-font-family:"Times New Roman";
702        mso-bidi-theme-font:major-bidi;
703        color:#4F81BD;
704        mso-themecolor:accent1;
705        font-weight:bold;
706        font-style:italic;}
707span.Heading5Char
708        {mso-style-name:"Heading 5 Char";
709        mso-style-noshow:yes;
710        mso-style-priority:9;
711        mso-style-unhide:no;
712        mso-style-locked:yes;
713        mso-style-link:"Heading 5";
714        mso-ansi-font-size:12.0pt;
715        mso-bidi-font-size:12.0pt;
716        font-family:"Times New Roman","serif";
717        mso-ascii-font-family:"Times New Roman";
718        mso-fareast-font-family:"Times New Roman";
719        mso-fareast-theme-font:minor-fareast;
720        mso-hansi-font-family:"Times New Roman";
721        mso-bidi-font-family:"Times New Roman";
722        color:#4F4FFF;
723        font-weight:bold;}
724span.HTMLPreformattedChar
725        {mso-style-name:"HTML Preformatted Char";
726        mso-style-noshow:yes;
727        mso-style-priority:99;
728        mso-style-unhide:no;
729        mso-style-locked:yes;
730        mso-style-link:"HTML Preformatted";
731        mso-ansi-font-size:10.0pt;
732        mso-bidi-font-size:10.0pt;
733        font-family:"Courier New";
734        mso-ascii-font-family:"Courier New";
735        mso-fareast-font-family:"Times New Roman";
736        mso-hansi-font-family:"Courier New";
737        mso-bidi-font-family:"Courier New";}
738span.SpellE
739        {mso-style-name:"";
740        mso-spl-e:yes;}
741span.GramE
742        {mso-style-name:"";
743        mso-gram-e:yes;}
744.MsoChpDefault
745        {mso-style-type:export-only;
746        mso-default-props:yes;
747        mso-ascii-font-family:Calibri;
748        mso-ascii-theme-font:minor-latin;
749        mso-fareast-font-family:Calibri;
750        mso-fareast-theme-font:minor-latin;
751        mso-hansi-font-family:Calibri;
752        mso-hansi-theme-font:minor-latin;
753        mso-bidi-font-family:"Times New Roman";
754        mso-bidi-theme-font:minor-bidi;}
755.MsoPapDefault
756        {mso-style-type:export-only;
757        margin-bottom:10.0pt;
758        line-height:115%;}
759@page WordSection1
760        {size:8.5in 11.0in;
761        margin:1.0in 1.0in 1.0in 1.0in;
762        mso-header-margin:.5in;
763        mso-footer-margin:.5in;
764        mso-paper-source:0;}
765div.WordSection1
766        {page:WordSection1;}
767 /* List Definitions */
768 @list l0
769        {mso-list-id:72943423;
770        mso-list-type:hybrid;
771        mso-list-template-ids:596828552 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
772@list l0:level1
773        {mso-level-tab-stop:none;
774        mso-level-number-position:left;
775        text-indent:-.25in;}
776@list l0:level2
777        {mso-level-number-format:alpha-lower;
778        mso-level-tab-stop:none;
779        mso-level-number-position:left;
780        text-indent:-.25in;}
781@list l0:level3
782        {mso-level-number-format:roman-lower;
783        mso-level-tab-stop:none;
784        mso-level-number-position:right;
785        text-indent:-9.0pt;}
786@list l0:level4
787        {mso-level-tab-stop:none;
788        mso-level-number-position:left;
789        text-indent:-.25in;}
790@list l0:level5
791        {mso-level-number-format:alpha-lower;
792        mso-level-tab-stop:none;
793        mso-level-number-position:left;
794        text-indent:-.25in;}
795@list l0:level6
796        {mso-level-number-format:roman-lower;
797        mso-level-tab-stop:none;
798        mso-level-number-position:right;
799        text-indent:-9.0pt;}
800@list l0:level7
801        {mso-level-tab-stop:none;
802        mso-level-number-position:left;
803        text-indent:-.25in;}
804@list l0:level8
805        {mso-level-number-format:alpha-lower;
806        mso-level-tab-stop:none;
807        mso-level-number-position:left;
808        text-indent:-.25in;}
809@list l0:level9
810        {mso-level-number-format:roman-lower;
811        mso-level-tab-stop:none;
812        mso-level-number-position:right;
813        text-indent:-9.0pt;}
814@list l1
815        {mso-list-id:224948912;
816        mso-list-type:hybrid;
817        mso-list-template-ids:1354009666 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
818@list l1:level1
819        {mso-level-tab-stop:none;
820        mso-level-number-position:left;
821        text-indent:-.25in;}
822@list l1:level2
823        {mso-level-number-format:alpha-lower;
824        mso-level-tab-stop:none;
825        mso-level-number-position:left;
826        text-indent:-.25in;}
827@list l1:level3
828        {mso-level-number-format:roman-lower;
829        mso-level-tab-stop:none;
830        mso-level-number-position:right;
831        text-indent:-9.0pt;}
832@list l1:level4
833        {mso-level-tab-stop:none;
834        mso-level-number-position:left;
835        text-indent:-.25in;}
836@list l1:level5
837        {mso-level-number-format:alpha-lower;
838        mso-level-tab-stop:none;
839        mso-level-number-position:left;
840        text-indent:-.25in;}
841@list l1:level6
842        {mso-level-number-format:roman-lower;
843        mso-level-tab-stop:none;
844        mso-level-number-position:right;
845        text-indent:-9.0pt;}
846@list l1:level7
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1013
1014<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1015
1016<div class=WordSection1>
1017
1018<h1><strong><span style='font-weight:normal'>Laboratory X-ray powder pattern
1019Rietveld refinement<o:p></o:p></span></strong></h1>
1020
1021<p class=MsoNormal>In this tutorial you will refine the structure of <span
1022class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
1023using constant wavelength laboratory X-ray powder diffraction data. At the
1024completion of the refinement you will then prepare a drawing of the <span
1025class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
1026four different kinds of atoms spread over seven different sites. The data was
1027taken on a conventional Bragg-Brentano powder diffractometer using <span
1028class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
1029radiation.</p>
1030
1031<p class=MsoNormal>If you have not done so already, <a
1032href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
1033
1034<p class=MsoNormal>We suggest that you do the <a
1035href="Neutron%20CW%20Powder%20Data.htm">CW Neutron powder</a> exercise first
1036before doing this one. Some things are covered there in more detail that we
1037will not cover here.<o:p></o:p></p>
1038
1039<h2>Step 1: read in the data file<o:p></o:p></h2>
1040
1041<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l3 level1 lfo1'><![if !supportLists]><span
1042style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1043style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1044the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1045mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1046minor-latin'>Data/Read powder data</span></b> menu item to read the data file
1047into GSAS-II. This read option is set to read any of the powder data formats (except
1048neutron TOF time map files) defined for GSAS (angles in <span class=SpellE>centidegrees</span>).
1049It will also read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1050style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1051mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1052format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1053style='mso-spacerun:yes'>  </span>Change the file directory to <b
1054style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1055mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1056minor-latin'>Exercises/<span class=SpellE>fluroapatite</span></span></b><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'> to find the
1059file; you will need to change the file type to <b style='mso-bidi-font-weight:
1060normal'>All files (*.*)</b> to find the desired file.</span><o:p></o:p></p>
1061
1062<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo1'><![if !supportLists]><span
1063style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1064style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1065the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1066mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1067minor-latin'>FAP.XRA</span></b><span style='font-family:"Calibri","sans-serif";
1068mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1069minor-latin'> data</span> file in the first dialog and press <b
1070style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1071mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1072minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1073class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1074"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1075minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1076style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1077mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1078minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1079style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1080mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1081minor-latin'>Yes</span></b></span> button to proceed.<o:p></o:p></p>
1082
1083<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo1'><![if !supportLists]><span
1084style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1085style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1086the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1087mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1088minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1089dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1090"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1091minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.<o:p></o:p></p>
1092
1093<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1094style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1095mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1096tree</span></b> window will have several entries and the plot window will show
1097the powder pattern<o:p></o:p></p>
1098
1099<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
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1124
1125<h2>Step 2: Create the phase</h2>
1126
1127<p class=MsoNormal>For this step we will take advantage of having an old GSAS
1128experiment file with all the parameters for <span class=SpellE>fluroapatite</span>
1129otherwise you’ll have to follow the steps used for the <a
1130href="Neutron%20CW%20Powder%20Data.htm">CW neutron example on garnet</a> with
1131the following information:</p>
1132
1133<p class=MsoNormal>Phase name = ‘<span class=SpellE>fap</span>’, Space group =
1134P 63/m, unit cell a = 9.372, c = 6.886</p>
1135
1136<p class=MsoNormal>Atom coordinates:</p>
1137
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1144  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1145  mso-add-space:auto;text-align:center'>TYPE<o:p></o:p></p>
1146  </td>
1147  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
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1150  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1151  mso-add-space:auto;text-align:center'>X<o:p></o:p></p>
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1156  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1157  mso-add-space:auto;text-align:center'>Y<o:p></o:p></p>
1158  </td>
1159  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1160  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
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1162  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1163  mso-add-space:auto;text-align:center'>Z<o:p></o:p></p>
1164  </td>
1165 </tr>
1166 <tr style='mso-yfti-irow:1'>
1167  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1168  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
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1170  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1171  mso-add-space:auto;text-align:center'><span class=SpellE>Ca</span><o:p></o:p></p>
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1177  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1178  mso-add-space:auto;text-align:center'>0.333333<o:p></o:p></p>
1179  </td>
1180  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
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1184  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1185  mso-add-space:auto;text-align:center'>0.666667<o:p></o:p></p>
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1199  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
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1201  </td>
1202  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1203  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1204  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1205  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1206  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1207  mso-add-space:auto;text-align:center'>0.242</p>
1208  </td>
1209  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1210  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1211  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1212  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1213  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1214  mso-add-space:auto;text-align:center'>0.992</p>
1215  </td>
1216  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1217  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1218  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1219  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1220  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1221  mso-add-space:auto;text-align:center'>0.25</p>
1222  </td>
1223 </tr>
1224 <tr style='mso-yfti-irow:3'>
1225  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1226  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1227  padding:0in 5.4pt 0in 5.4pt'>
1228  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1229  mso-add-space:auto;text-align:center'>P<o:p></o:p></p>
1230  </td>
1231  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1232  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1233  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1234  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1235  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1236  mso-add-space:auto;text-align:center'>0.397<o:p></o:p></p>
1237  </td>
1238  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1239  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1240  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1241  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1242  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1243  mso-add-space:auto;text-align:center'>0.367<o:p></o:p></p>
1244  </td>
1245  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1246  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1247  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1248  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1249  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1250  mso-add-space:auto;text-align:center'>0.25<o:p></o:p></p>
1251  </td>
1252 </tr>
1253 <tr style='mso-yfti-irow:4'>
1254  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1255  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1256  padding:0in 5.4pt 0in 5.4pt'>
1257  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1258  mso-add-space:auto;text-align:center'>F<o:p></o:p></p>
1259  </td>
1260  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1261  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1262  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1263  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1264  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1265  mso-add-space:auto;text-align:center'>0.0<o:p></o:p></p>
1266  </td>
1267  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1268  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1269  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1270  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1271  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1272  mso-add-space:auto;text-align:center'>0.0<o:p></o:p></p>
1273  </td>
1274  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1275  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1276  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1277  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1278  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1279  mso-add-space:auto;text-align:center'>0.25<o:p></o:p></p>
1280  </td>
1281 </tr>
1282 <tr style='mso-yfti-irow:5'>
1283  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1284  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1285  padding:0in 5.4pt 0in 5.4pt'>
1286  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1287  mso-add-space:auto;text-align:center'>O<o:p></o:p></p>
1288  </td>
1289  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1290  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1291  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1292  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1293  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1294  mso-add-space:auto;text-align:center'>0.325<o:p></o:p></p>
1295  </td>
1296  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1297  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1298  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1299  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1300  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1301  mso-add-space:auto;text-align:center'>0.485<o:p></o:p></p>
1302  </td>
1303  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1304  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1305  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1306  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1307  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1308  mso-add-space:auto;text-align:center'>0.25<o:p></o:p></p>
1309  </td>
1310 </tr>
1311 <tr style='mso-yfti-irow:6'>
1312  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1313  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1314  padding:0in 5.4pt 0in 5.4pt'>
1315  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1316  mso-add-space:auto;text-align:center'>O<o:p></o:p></p>
1317  </td>
1318  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1319  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1320  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1321  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1322  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1323  mso-add-space:auto;text-align:center'>0.591<o:p></o:p></p>
1324  </td>
1325  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1326  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1327  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1328  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1329  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1330  mso-add-space:auto;text-align:center'>0.469<o:p></o:p></p>
1331  </td>
1332  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1333  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1334  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1335  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1336  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1337  mso-add-space:auto;text-align:center'>0.25<o:p></o:p></p>
1338  </td>
1339 </tr>
1340 <tr style='mso-yfti-irow:7;mso-yfti-lastrow:yes'>
1341  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1342  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1343  padding:0in 5.4pt 0in 5.4pt'>
1344  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1345  mso-add-space:auto;text-align:center'>O<o:p></o:p></p>
1346  </td>
1347  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1348  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1349  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1350  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1351  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1352  mso-add-space:auto;text-align:center'>0.340<o:p></o:p></p>
1353  </td>
1354  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1355  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1356  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1357  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1358  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1359  mso-add-space:auto;text-align:center'>0.258<o:p></o:p></p>
1360  </td>
1361  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1362  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1363  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1364  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1365  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1366  mso-add-space:auto;text-align:center'>0.07<o:p></o:p></p>
1367  </td>
1368 </tr>
1369</table>
1370
1371<p class=MsoNormal>To import the <span class=SpellE>fluroapatite</span> phase
1372information from the file FAP.EXP use the <b style='mso-bidi-font-weight:normal'><span
1373style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1374mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import
1375Phase menu</span></b> <span class=SpellE>menu</span> to see a <span
1376class=SpellE>pulldown</span> menu. Select <b style='mso-bidi-font-weight:normal'><span
1377style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1378mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import Phase
1379GSAS.EXP…</span></b> The file selection dialog will still be set to the directory
1380the data was found; click on <b style='mso-bidi-font-weight:normal'><span
1381style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1382mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b>
1383and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1384mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1385minor-latin'>Open</span></b> to open it. A small dialog box with a phase name
1386of ‘<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1387style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1388mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>’
1389will appear. We didn’t change it so press <b style='mso-bidi-font-weight:normal'><span
1390style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1391mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1392to accept it. </p>
1393
1394<h2>Step 3 Add the powder data to the phase</h2>
1395
1396<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1397style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1398mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1399tree</span></b> should now have a <b style='mso-bidi-font-weight:normal'><span
1400style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1401mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1402entry of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1403style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1404mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>.
1405Select it.to view the <span class=SpellE>fap</span> phase information</p>
1406
1407<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1408 id="Picture_x0020_4" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:425.25pt;
1409 height:365.25pt;visibility:visible;mso-wrap-style:square'>
1410 <v:imagedata src="Laboratory%20X_files/image002.png" o:title=""/>
1411</v:shape><![endif]--><![if !vml]><img border=0 width=567 height=487
1412src="Laboratory%20X_files/image002.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1413
1414<p class=MsoNormal>You can see that the number of each kind of atom gives 2
1415formula units per cell. To add the powder data to this phase click on the Data
1416tab and then select <b style='mso-bidi-font-weight:normal'><span
1417style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1418mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add
1419powder histograms</span></b> from the menu. A <b style='mso-bidi-font-weight:
1420normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1421minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Use
1422data</span></b> window will appear with only one choice <b style='mso-bidi-font-weight:
1423normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1424minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR
1425FAP.XRA: BANK 1</span></b>. Select it and press <b style='mso-bidi-font-weight:
1426normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1427minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1428The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1429mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1430minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight:
1431normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1432minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
1433PWDR FAP.XRA: BANK 1</span></b> check box; the window will change again<o:p></o:p></p>
1434
1435<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1436 id="Picture_x0020_13" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:342.75pt;
1437 height:274.5pt;visibility:visible;mso-wrap-style:square'>
1438 <v:imagedata src="Laboratory%20X_files/image003.png" o:title=""/>
1439</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=366
1440src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1441
1442<p class=MsoNormal>We will return to this window later when we consider the effect
1443of crystallite size and mustrain broadening.</p>
1444
1445<h2>Step 4: Adjust background parameterization</h2>
1446
1447<p class=MsoNormal>You may have noticed that the background in this powder
1448pattern rises significantly at low angles; there is also a less apparent rise
1449at the high angle end as well. The default background function doesn’t handle
1450this very well so find the <b style='mso-bidi-font-weight:normal'><span
1451style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1452mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
1453item under <b style='mso-bidi-font-weight:normal'><span style='font-family:
1454"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1455minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA: BANK1</span></b> in
1456the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1457mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1458minor-latin'>GSAS-II data tree</span></b> and press it. The <b
1459style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1460mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1461minor-latin'>Background</span></b> window will appear</p>
1462
1463<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1464 id="Picture_x0020_3" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:294pt;
1465 height:141pt;visibility:visible;mso-wrap-style:square'>
1466 <v:imagedata src="Laboratory%20X_files/image004.png" o:title=""/>
1467</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=188
1468src="Laboratory%20X_files/image004.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1469
1470<p class=MsoNormal>Change the background function to <b style='mso-bidi-font-weight:
1471normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1472minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>log
1473interpolate</span></b> and the number of coefficients. <span class=GramE>to</span>
1474<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1475mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1476minor-latin'>9. </span></b>This will background points at the two limits and at
1477equal spaces in the <span class=GramE>log(</span>2<span style='font-family:
1478Symbol'>Q</span>) in between so there are more where the background is changing
1479most rapidly. A linear interpolation is then used to compute the background for
1480all points in the pattern during the Rietveld refinement.</p>
1481
1482<h2>Step 5 1<sup>st</sup> Rietveld refinement</h2>
1483
1484<p class=MsoNormal>You are now ready for the 1<sup>st</sup> Rietveld
1485refinement; the histogram scale (found in <b style='mso-bidi-font-weight:normal'><span
1486style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1487mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1488Parameters</span></b>) and background will be refined. Press <b
1489style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1490mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1491minor-latin'>Calculate/Refine</span></b> in the <b style='mso-bidi-font-weight:
1492normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1493minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1494data tree</span></b> menu. You will be asked for a project file <span
1495class=GramE>name,</span> we used ‘<span class=SpellE>f<b style='mso-bidi-font-weight:
1496normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1497minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ap</span></b></span>’
1498and made the file <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1499style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1500mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap.gpx</span></b></span>.
1501The <span class=GramE>refinement proceeds and when complete</span> (<span
1502class=SpellE>Rwp</span> ~42.8%) a small dialog box will appear asking <b
1503style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1504mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1505minor-latin'>Load new result?</span></b> Press <b style='mso-bidi-font-weight:
1506normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1507minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1508the windows will be updated and a new plot is displayed.</p>
1509
1510<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1511 id="Picture_x0020_14" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1512 height:450pt;visibility:visible;mso-wrap-style:square'>
1513 <v:imagedata src="Laboratory%20X_files/image005.png" o:title=""/>
1514</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1515src="Laboratory%20X_files/image005.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1516
1517<p class=MsoNormal><span class=GramE>Expanding the plot shows that much of the
1518difference is that the calculated peaks are out of place.</span> This is due to
1519lattice parameters and also that in this Bragg-Brentano experiment the sample
1520position is offset from the focusing circle. <b style='mso-bidi-font-weight:
1521normal'>Important</b>: this is the most likely reason for peaks displacement
1522errors in laboratory data, not the zero point. The lattice parameter flag is on
1523the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1524mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1525minor-latin'>General</span></b> tab for the <b style='mso-bidi-font-weight:
1526normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1527minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
1528<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1529style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1530mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fap</span></b></span>
1531and the sample displacement is found on the <b style='mso-bidi-font-weight:
1532normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1533minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1534Parameters</span></b> item under <b style='mso-bidi-font-weight:normal'><span
1535style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1536mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR FAP.XRA:
1537BANK1 </span></b>in the <b style='mso-bidi-font-weight:normal'><span
1538style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1539mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1540tree</span></b>. Go to both places and set those flags.</p>
1541
1542<h2>Step 6 2<sup>nd</sup> Rietveld refinement</h2>
1543
1544<p class=MsoNormal>Now do the Rietveld refinement by <b style='mso-bidi-font-weight:
1545normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1546minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1547menu on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1548mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1549minor-latin'>GSAS-II data tree</span></b> window. The plot will <span
1550class=GramE>be</span><w:Sdt ShowingPlcHdr="t" Temporary="t" ID="568603642">[Type
1551 a quote from the document or the summary of an interesting point. You can
1552 position the text box anywhere in the document. Use the Drawing Tools tab to
1553 change the formatting of the pull quote text box.]</w:Sdt><o:p></o:p></p>
1554
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1563 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1564 mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
1565 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
1566 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
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1598" stroked="f"/><![endif]--><![if !vml]><span style='mso-ignore:vglayout;
1599position:absolute;z-index:251659264;margin-left:318px;margin-top:115px;
1600width:252px;height:218px'>
1601
1602<table cellpadding=0 cellspacing=0>
1603 <tr>
1604  <td width=252 height=218 bgcolor=white style='vertical-align:top;background:
1605  white'><![endif]><![if !mso]><span style='position:absolute;mso-ignore:vglayout;
1606  z-index:251659264'>
1607  <table cellpadding=0 cellspacing=0 width="100%">
1608   <tr>
1609    <td><![endif]>
1610    <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt'
1611    class=shape>
1612    <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1613     id="Picture_x0020_19" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:125.25pt;
1614     height:145.5pt;visibility:visible;mso-wrap-style:square'>
1615     <v:imagedata src="Laboratory%20X_files/image006.png" o:title="" croptop="12233f"
1616      cropbottom="8083f" cropleft="21159f" cropright="21533f"/>
1617    </v:shape><![endif]--><![if !vml]><img width=167 height=194
1618    src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1619    </div>
1620    <![if !mso]></td>
1621   </tr>
1622  </table>
1623  </span><![endif]><![if !mso & !vml]>&nbsp;<![endif]><![if !vml]></td>
1624 </tr>
1625</table>
1626
1627</span><![endif]><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1628 id="Picture_x0020_18" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1629 height:450pt;visibility:visible;mso-wrap-style:square'>
1630 <v:imagedata src="Laboratory%20X_files/image008.png" o:title=""/>
1631</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1632src="Laboratory%20X_files/image008.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1633
1634<p class=MsoNormal><span class=GramE>noticeably</span> improved (<span
1635class=SpellE>Rwp</span> ~17%). Close inspection (see inset) shows that most of
1636the differences are in the widths of the peaks so we should refine crystallite
1637size and <span class=SpellE>mustrain</span> parameters next.</p>
1638
1639<h2>Step 7 3<sup>rd</sup> Rietveld refinement</h2>
1640
1641<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1642style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1643mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span
1644class=SpellE>fap</span></span></b> item in the <b style='mso-bidi-font-weight:
1645normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1646minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1647data tree</span></b> and then select the <b style='mso-bidi-font-weight:normal'><span
1648style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1649mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1650tab, change the size value to 1.0 and set the refine flags for both size and <span
1651class=SpellE>mustrain</span>. The window should look like</p>
1652
1653<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1654 id="Picture_x0020_20" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:342.75pt;
1655 height:274.5pt;visibility:visible;mso-wrap-style:square'>
1656 <v:imagedata src="Laboratory%20X_files/image009.png" o:title=""/>
1657</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=366
1658src="Laboratory%20X_files/image009.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1659
1660<p class=MsoNormal>Now do the refinement; press the <b style='mso-bidi-font-weight:
1661normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1662minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1663menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1664"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1665minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>
1666window. Do not be alarmed about how the <span class=SpellE>Rwp</span> jumps
1667around on the progress bar; that is a consequence of how the <span
1668class=SpellE>Levenberg</span>-Marquardt algorithm does a least squares minimization.
1669The result in the end is noticeably better than before (<span class=SpellE>Rwp</span>=11.4%)</p>
1670
1671<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1672 id="Picture_x0020_21" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1673 height:450pt;visibility:visible;mso-wrap-style:square'>
1674 <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/>
1675</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1676src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1677
1678<h2><span class=GramE>Step 8.</span> 4<sup>th</sup> Rietveld refinement</h2>
1679
1680<p class=MsoNormal>Now we can refine atom parameters. Select <b
1681style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1683minor-latin'>Phases/<span class=SpellE>fap</span> </span></b>and the <b
1684style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1686minor-latin'>Atoms</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
1687style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1688mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1689for <span class=SpellE>fap</span></span></b> window will display</p>
1690
1691<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1692 id="Picture_x0020_22" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1693 height:225pt;visibility:visible;mso-wrap-style:square'>
1694 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/>
1695</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1696src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1697
1698<p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span
1699style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1700mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
1701column header; a new window will show <b style='mso-bidi-font-weight:normal'><span
1702style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1703mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refinement
1704controls</span></b></p>
1705
1706<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1707 id="Picture_x0020_23" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:259.5pt;
1708 height:252pt;visibility:visible;mso-wrap-style:square'>
1709 <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/>
1710</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1711src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1712
1713<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1714style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1715mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X -
1716coordinates</span></b> and <b style='mso-bidi-font-weight:normal'><span
1717style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1718mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal parameters</span></b>
1719and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1720mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1721minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
1722style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1723mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1724tab will show new <b style='mso-bidi-font-weight:normal'><span
1725style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1726mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
1727flags</p>
1728
1729<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1730 id="Picture_x0020_24" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
1731 height:225pt;visibility:visible;mso-wrap-style:square'>
1732 <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/>
1733</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1734src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1735
1736<p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight:
1737normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1738minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1739menu item on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1740"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1741minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>
1742window. The result is a bit better (<span class=SpellE>Rwp</span>=10.20%) and
1743the plot is pretty much the same as before</p>
1744
1745<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1746 id="Picture_x0020_25" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
1747 height:450pt;visibility:visible;mso-wrap-style:square'>
1748 <v:imagedata src="Laboratory%20X_files/image017.png" o:title=""/>
1749</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1750src="Laboratory%20X_files/image017.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
1751
1752<p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p>
1753
1754<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1755 id="Picture_x0020_26" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1756 height:225pt;visibility:visible;mso-wrap-style:square'>
1757 <v:imagedata src="Laboratory%20X_files/image018.png" o:title=""/>
1758</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1759src="Laboratory%20X_files/image018.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
1760
1761<p class=MsoNormal>The refinement is now essentially complete. The console
1762displays the result of the last cycle of refinement with values and <span
1763class=SpellE>esds</span> for all the parameters</p>
1764
1765<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
1766results:<br>
1767---------------------------------------------------------------------------------------------------<br>
1768Number of function calls: 12<span style='mso-spacerun:yes'>  </span>Number of
1769observations:<span style='mso-spacerun:yes'>  </span>5751<span
1770style='mso-spacerun:yes'>  </span>Number of parameters:<span
1771style='mso-spacerun:yes'>  </span>34<br>
1772Refinement time =<span style='mso-spacerun:yes'>   </span>18.062s,<span
1773style='mso-spacerun:yes'>    </span>4.516s/cycle, for 4 cycles<br>
1774<span class=SpellE>wRp</span> =<span style='mso-spacerun:yes'>   </span>10.20%,
1775chi**2 =<span style='mso-spacerun:yes'>      </span>18996.3, reduced chi**2
1776=<span style='mso-spacerun:yes'>   </span>3.32<br>
1777<span class=SpellE>arning</span>: invalid value encountered in divide<br>
1778<br>
1779Phases:<br>
1780Result for phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><br>
1781Reciprocal metric tensor:<br>
1782<span style='mso-spacerun:yes'> </span>names :<span
1783style='mso-spacerun:yes'>            </span>A11<span
1784style='mso-spacerun:yes'>         </span><span
1785style='mso-spacerun:yes'>   </span>A22<span
1786style='mso-spacerun:yes'>            </span>A33<span
1787style='mso-spacerun:yes'>            </span>A12<span
1788style='mso-spacerun:yes'>            </span>A13<span
1789style='mso-spacerun:yes'>            </span>A23<br>
1790<span style='mso-spacerun:yes'> </span>values:<span
1791style='mso-spacerun:yes'>    </span>0.015177579<span
1792style='mso-spacerun:yes'>    </span>0.015177579<span
1793style='mso-spacerun:yes'>    </span>0.021087097<span
1794style='mso-spacerun:yes'>    </span>0.015177579<span
1795style='mso-spacerun:yes'>    </span>0.000000000<span
1796style='mso-spacerun:yes'>    </span>0.000000000<br>
1797<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1798style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1799</span>0.000000312<span style='mso-spacerun:yes'>                  
1800</span>0.000000250<br>
1801New unit cell:<br>
1802<span style='mso-spacerun:yes'> </span>names :<span
1803style='mso-spacerun:yes'>           </span>a <span
1804style='mso-spacerun:yes'>          </span>b<span
1805style='mso-spacerun:yes'>           </span>c<span
1806style='mso-spacerun:yes'>       </span>alpha<span
1807style='mso-spacerun:yes'>        </span>beta<span
1808style='mso-spacerun:yes'>       </span>gamma<span
1809style='mso-spacerun:yes'>      </span>Volume<br>
1810<span style='mso-spacerun:yes'> </span>values:<span
1811style='mso-spacerun:yes'>    </span>9.372773<span style='mso-spacerun:yes'>   
1812</span>9.372773<span style='mso-spacerun:yes'>    </span>6.886390<span
1813style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
1814</span>90.0000<span style='mso-spacerun:yes'>    </span>120.0000<span
1815style='mso-spacerun:yes'>     </span>523.912<br>
1816<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1817style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1818</span>0.000185<span style='mso-spacerun:yes'>               
1819</span>0.000041<span
1820style='mso-spacerun:yes'>                                           </span>0.008<br>
1821<br>
1822Atoms:<br>
1823<span style='mso-spacerun:yes'>  </span>name<span
1824style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
1825</span>y<span style='mso-spacerun:yes'>         </span>z<span
1826style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
1827style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
1828style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
1829</span>U22<span style='mso-spacerun:yes'>     </span>U33<span
1830style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
1831</span>U13<span style='mso-spacerun:yes'>     </span>U23<br>
1832---------------------------------------------------------------------------------------------------<br>
1833<span style='mso-spacerun:yes'>   </span>CA1<span style='mso-spacerun:yes'>    
1834</span><span class=SpellE>Ca</span>:<br>
1835values:<span style='mso-spacerun:yes'>   </span>0.33333<span
1836style='mso-spacerun:yes'>   </span>0.66667<span style='mso-spacerun:yes'>  
1837</span>0.00176<span style='mso-spacerun:yes'>   </span>1.000 0.00811<br>
1838sig<span style='mso-spacerun:yes'>   </span>:<span
1839style='mso-spacerun:yes'>                       </span>0.00029<span
1840style='mso-spacerun:yes'>         </span>0.00036<br>
1841<span style='mso-spacerun:yes'>   </span>CA2<span style='mso-spacerun:yes'>    
1842</span><span class=SpellE>Ca</span>:<br>
1843values:<span style='mso-spacerun:yes'>   </span>0.24157<span
1844style='mso-spacerun:yes'>   </span>0.99219<span style='mso-spacerun:yes'>  
1845</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00723<br>
1846sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1847</span>0.00015<span style='mso-spacerun:yes'>   </span>0.00019<span
1848style='mso-spacerun:yes'>                   </span>0.00028<br>
1849<span style='mso-spacerun:yes'>    </span>P3<span
1850style='mso-spacerun:yes'>      </span>P:<br>
1851values:<span style='mso-spacerun:yes'>   </span>0.39688<span
1852style='mso-spacerun:yes'>   </span>0.36762<span style='mso-spacerun:yes'>  
1853</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00759<br>
1854sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1855</span>0.00020<span style='mso-spacerun:yes'>   </span>0.00019<span
1856style='mso-spacerun:yes'>                   </span>0.00040<br>
1857<span style='mso-spacerun:yes'>    </span>F4<span
1858style='mso-spacerun:yes'>      </span>F:<br>
1859values:<span style='mso-spacerun:yes'>   </span>0.00000<span
1860style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1861</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.01668<br>
1862sig<span style='mso-spacerun:yes'>   </span>:<span
1863style='mso-spacerun:yes'>                                       </span>0.00137<br>
1864<span style='mso-spacerun:yes'>    </span>O5<span
1865style='mso-spacerun:yes'>      </span>O:<br>
1866values:<span style='mso-spacerun:yes'>   </span>0.32553<span
1867style='mso-spacerun:yes'>   </span>0.48512<span style='mso-spacerun:yes'>  
1868</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00811<br>
1869sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1870</span>0.00042<span style='mso-spacerun:yes'>   </span>0.00043<span
1871style='mso-spacerun:yes'>                   </span>0.00104<br>
1872<span style='mso-spacerun:yes'>    </span>O6<span
1873style='mso-spacerun:yes'>      </span>O:<br>
1874values:<span style='mso-spacerun:yes'>   </span>0.58982<span
1875style='mso-spacerun:yes'>   </span>0.46887<span style='mso-spacerun:yes'>  
1876</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.01071<br>
1877sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1878</span>0.00044<span style='mso-spacerun:yes'>   </span>0.00047<span
1879style='mso-spacerun:yes'>                   </span>0.00110<br>
1880<span style='mso-spacerun:yes'>    </span>O7<span
1881style='mso-spacerun:yes'>      </span>O:<br>
1882values:<span style='mso-spacerun:yes'>   </span>0.33994<span
1883style='mso-spacerun:yes'>   </span>0.25894<span style='mso-spacerun:yes'>  
1884</span>0.07098<span style='mso-spacerun:yes'>   </span>1.000 0.01035<br>
1885sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1886</span>0.00035<span style='mso-spacerun:yes'>   </span>0.00034<span
1887style='mso-spacerun:yes'>   </span>0.00034<span
1888style='mso-spacerun:yes'>         </span>0.00077<br>
1889<br>
1890Phase:<span style='mso-spacerun:yes'>  </span><span class=SpellE>fap</span><span
1891style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
1892</span>PWDR FAP.XRA: BANK1<br>
1893---------------------------------------------------------------------------------------------------<br>
1894Final refinement RF, RF^2 = 3.27%, 7.65% on 325 reflections<br>
1895<br>
1896Size model:<span style='mso-spacerun:yes'>     </span>isotropic
1897equatorial:<span style='mso-spacerun:yes'>       </span>0.400, sig:<span
1898style='mso-spacerun:yes'>   </span>0.070 LG mix <span class=SpellE>coeff</span>.:<span
1899style='mso-spacerun:yes'>      </span>1.0000<br>
1900<br>
1901<span class=SpellE>Mustrain</span> model: isotropic equatorial:<span
1902style='mso-spacerun:yes'>       </span>966.1, sig:<span
1903style='mso-spacerun:yes'>     </span>25.3 LG mix <span class=SpellE>coeff</span>.:<span
1904style='mso-spacerun:yes'>      </span>1.0000<br>
1905<br>
1906Histogram:<span style='mso-spacerun:yes'>  </span>PWDR FAP.XRA: BANK1<span
1907style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
1908</span>0<br>
1909---------------------------------------------------------------------------------------------------<br>
1910Final refinement <span class=SpellE>wRp</span> = 10.20% on 5751 observations in
1911this histogram<br>
1912Instrument type:<span style='mso-spacerun:yes'>  </span>Bragg-Brentano<br>
1913<br>
1914Sample Parameters:<br>
1915names :<span style='mso-spacerun:yes'>         </span>Scale<span
1916style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
1917</span>Transparency<br>
1918values:<span style='mso-spacerun:yes'>       </span>42.2328<span
1919style='mso-spacerun:yes'>       </span>67.4518<span
1920style='mso-spacerun:yes'>        </span>0.0000<br>
1921sig<span style='mso-spacerun:yes'>   </span>:<span
1922style='mso-spacerun:yes'>        </span>0.1416<span
1923style='mso-spacerun:yes'>        </span>0.3528<br>
1924<br>
1925Background function:<span style='mso-spacerun:yes'>  </span>log interpolate<br>
1926value :<span style='mso-spacerun:yes'>      </span>623.3<span
1927style='mso-spacerun:yes'>     </span>404.2<span style='mso-spacerun:yes'>    
1928</span>262.4<span style='mso-spacerun:yes'>     </span>153.8<span
1929style='mso-spacerun:yes'>     </span>104.4<span style='mso-spacerun:yes'>    
1930</span>71.28<span style='mso-spacerun:yes'>     </span>50.69<span
1931style='mso-spacerun:yes'>     </span>49.62<span style='mso-spacerun:yes'>    
1932</span>61.33<br>
1933sig<span style='mso-spacerun:yes'>   </span>:<span
1934style='mso-spacerun:yes'>      </span>5.265<span style='mso-spacerun:yes'>    
1935</span>3.069<span style='mso-spacerun:yes'>     </span>2.323<span
1936style='mso-spacerun:yes'>     </span>1.753<span style='mso-spacerun:yes'>    
1937</span>1.311<span style='mso-spacerun:yes'>    </span>0.9978<span
1938style='mso-spacerun:yes'>    </span>0.9045<span style='mso-spacerun:yes'>    
1939</span>1.121<span style='mso-spacerun:yes'>     </span>1.425<o:p></o:p></span></p>
1940
1941<h2><span class=GramE>Step 9.</span> Draw the structure</h2>
1942
1943<p class=MsoNormal>What we like to show is the unit cell contents with the PO<sub>4</sub><sup>-3</sup>
1944ions as tetrahedra and the <span class=SpellE>Ca</span> and F atoms as balls.
1945Begin by finding <b style='mso-bidi-font-weight:normal'><span style='font-family:
1946"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1947minor-latin;mso-bidi-theme-font:minor-latin'>Phases/<span class=SpellE>fap</span></span></b>
1948in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1949mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1950minor-latin'>GSAS-II data tree</span></b> and selecting the <b
1951style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1952mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1953minor-latin'>Drawing Options</span></b> tab. The <b style='mso-bidi-font-weight:
1954normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1955minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
1956data for <span class=SpellE>fap</span></span></b> window shows <b
1957style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1958mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1959minor-latin'>Drawing controls</span></b></p>
1960
1961<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1962 id="Picture_x0020_27" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:274.5pt;
1963 height:260.25pt;visibility:visible;mso-wrap-style:square'>
1964 <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/>
1965</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=347
1966src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1967
1968<p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b
1969style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1970mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1971minor-latin'>fap</span></b></span> showing some balls in various colors.</p>
1972
1973<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1974 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:413.25pt;
1975 height:339pt;visibility:visible;mso-wrap-style:square'>
1976 <v:imagedata src="Laboratory%20X_files/image020.png" o:title="" croptop="4503f"
1977  cropbottom="26149f" cropleft="46428f" cropright="4445f"/>
1978</v:shape><![endif]--><![if !vml]><img border=0 width=551 height=452
1979src="Laboratory%20X_files/image013.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
1980
1981<p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight:
1982normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1983minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Drawing
1984controls; </span></b>you can change them to change the how the structure is
1985displayed. Set the <b style='mso-bidi-font-weight:normal'><span
1986style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1987mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show unit
1988cell?</span></b> <span class=GramE>check</span> box (the drawing will show the
1989unit cell edges) and then press the <b style='mso-bidi-font-weight:normal'><span
1990style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1991mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw atoms</span></b>
1992tab; this will show the list of atoms that are drawn in the picture.</p>
1993
1994<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1995 id="Picture_x0020_30" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt;
1996 height:225pt;visibility:visible;mso-wrap-style:square'>
1997 <v:imagedata src="Laboratory%20X_files/image022.png" o:title=""/>
1998</v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300
1999src="Laboratory%20X_files/image022.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2000
2001<p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight:
2002normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2003minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2004table; there are columns that allow you to change how the atoms are displayed,
2005their labels and their color all controlled on an atom-by-atom basis. Now if
2006the contents of the <b style='mso-bidi-font-weight:normal'><span
2007style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2008mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2009table change (e.g. by refinement) then you must manually update the <b
2010style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2011mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2012minor-latin'>Draw Atoms</span></b> table by erasing all the <b
2013style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2014mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2015minor-latin'>Draw Atoms</span></b>. They are then automatically refreshed from
2016the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2017mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2018minor-latin'>Atoms</span></b> table with the new values. Do this by selecting
2019all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2020mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2021minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left corner
2022of the table. All atoms will be highlighted in dark gray. Then press <b
2023style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2024mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2025minor-latin'>Edit/Delete atoms</span></b> in the <b style='mso-bidi-font-weight:
2026normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2027minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2028Atoms</span></b> menu. All the atoms will vanish and then reappear with updated
2029values. Now we can draw the structure assured that we are using the final
2030result from the refinement. </p>
2031
2032<p class=MsoNormal>To build the structure model we want to show with PO<sub>4</sub>
2033tetrahedra and balls for the F and <span class=SpellE>Ca</span> atoms in a unit
2034cell box (the box should already be visible) do the following steps:</p>
2035
2036<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2037style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2038style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2039all the atoms in the <b style='mso-bidi-font-weight:normal'><span
2040style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2041mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2042tab by double clicking in upper left corner box of the table. All atoms in the
2043table are then displayed in dark gray and they all are green on the drawing
2044indicating their selection.</p>
2045
2046<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2047style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2048style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2049<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2050mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2051minor-latin'>Edit/Fill unit cell</span></b> from the <b style='mso-bidi-font-weight:
2052normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2053minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2054Atoms</span></b> menu. The drawing will show the unit cell filled with atoms in
2055positions equivalent to the original set and the <b style='mso-bidi-font-weight:
2056normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2057minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2058Atoms</span></b> table will have all of them listed. The <span class=SpellE><b
2059style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2060mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2061minor-latin'>Sym</span></b></span><b style='mso-bidi-font-weight:normal'><span
2062style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2063mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Op</span></b>
2064column in the table shows the symmetry operator number and unit cell
2065translation used to generate that position.</p>
2066
2067<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2068style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2069style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2070click on the column label <b style='mso-bidi-font-weight:normal'><span
2071style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2072mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>.
2073A small dialog window will appear with a list of element types in this
2074structure. Select <b style='mso-bidi-font-weight:normal'><span
2075style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2076mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2077by checking the box and then press <b style='mso-bidi-font-weight:normal'><span
2078style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2079mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2080All the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2081mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2082minor-latin'>P</span></b> atoms will be bright green and they will be
2083highlighted in dark gray in the table</p>
2084
2085<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2086style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2087style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2088<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2089mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2090minor-latin'>Edit/Fill CN-sphere</span></b> in the <b style='mso-bidi-font-weight:
2091normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2092minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2093Atoms</span></b> menu. Each <b style='mso-bidi-font-weight:normal'><span
2094style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2095mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2096atom will now have its full complement of 4 O atoms.</p>
2097
2098<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2099style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2100style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Repeat
2101step 3 to select all the <b style='mso-bidi-font-weight:normal'><span
2102style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2103mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b>
2104atoms again.</p>
2105
2106<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2107style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2108style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2109<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2110mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2111minor-latin'>Edit/Atom style</span></b> from the <b style='mso-bidi-font-weight:
2112normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2113minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2114Atoms</span></b> menu. A small dialog bow will appear with a list of possible
2115atom drawing styles. Notice the first one is blank; that will cause the atom to
2116not be drawn. Select <b style='mso-bidi-font-weight:normal'><span
2117style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2118mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>polyhedral</span></b>
2119and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2120mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2121minor-latin'>OK</span></b>. Each <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'>P</span></b>
2124atom will be drawn as a brass colored polyhedron (with too many faces to be a tetrahedron
2125because a nearby <span class=SpellE>Ca</span> atom was included – this will be
2126fixed in a moment).</p>
2127
2128<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2129style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2130style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2131<span class=GramE>do step</span> 3 yet again but this time select the <b
2132style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2133mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2134minor-latin'>O</span></b> atoms.</p>
2135
2136<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2137style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
2138style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2139<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2140mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2141minor-latin'>Edit/Atom style</span></b> and pick the blank entry and press <b
2142style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2143mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2144minor-latin'>OK</span></b>; the O atoms will vanish leaving some odd <span
2145class=SpellE>polyhedra</span> and the <span class=SpellE>Ca</span> and F atoms.</p>
2146
2147<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2148style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
2149style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2150the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2151mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2152minor-latin'>Drawing Options</span></b> tab and change the <b style='mso-bidi-font-weight:
2153normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2154minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond
2155search factor</span></b> to <b style='mso-bidi-font-weight:normal'><span
2156style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2157mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.80</span></b>
2158and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2159mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2160minor-latin'>Enter</span></b>; the odd <span class=SpellE>polyhedra</span> will
2161immediately change to tetrahedra.</p>
2162
2163<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2164style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
2165style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>You
2166can adjust the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2167"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2168minor-latin;mso-bidi-theme-font:minor-latin'>van der Waals scale</span></b> to
2169make all the balls any size you desire.</p>
2170
2171<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2172style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
2173style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>If
2174you don’t like the fact that both <span class=SpellE>Ca</span> and F are in a
2175very similar green, you can change this. Select the <b style='mso-bidi-font-weight:
2176normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2177minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2178Atoms</span></b> tab, then do step 3 selecting the <span class=SpellE><b
2179style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2180mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2181minor-latin'>Ca</span></b></span> atoms.</p>
2182
2183<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
2184style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>12.<span
2185style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>Select
2186<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2187mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2188minor-latin'>Edit/Atom color</span></b> in the <b style='mso-bidi-font-weight:
2189normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2190minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
2191Atoms</span></b> menu. A color selection dialog box will appear (NB: this
2192dialog is operating system dependent – we will assume you are using a Windows7
2193machine). The dialog box looks like</p>
2194
2195<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2196 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt;
2197 height:245.25pt;visibility:visible;mso-wrap-style:square'>
2198 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/>
2199</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327
2200src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2201
2202<p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is
2203to a) choose your color by either finding it in <b style='mso-bidi-font-weight:
2204normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2205minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Basic
2206colors</span></b> or by moving the cross around on the spectrum display b)
2207press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2208mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2209minor-latin'>Add to Custom Colors</span></b>; that puts it in the <b
2210style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2211mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2212minor-latin'>Custom colors</span></b> table c) Select that custom color and
2213press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2214mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2215minor-latin'>OK</span></b>. The drawing will now show that color for the atoms
2216(you may have to select the plot for that to happen) and the color will appear
2217in the <b style='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'>Draw Atoms</span></b> table. If you don’t like your colors select <b
2220style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2221mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2222minor-latin'>Edit/Reset atom colors</span></b> to put them back to their
2223default colors. In my drawing I’ve made the <span class=SpellE>Ca</span> atoms
2224a medium gray</p>
2225
2226<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2227 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt;
2228 height:372pt;visibility:visible;mso-wrap-style:square'>
2229 <v:imagedata src="Laboratory%20X_files/image023.png" o:title="" croptop="5394f"
2230  cropbottom="23471f" cropleft="7248f" cropright="43454f"/>
2231</v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496
2232src="Laboratory%20X_files/image024.jpg" v:shapes="Picture_x0020_288"><![endif]></span></p>
2233
2234<h2><span class=GramE>Step 10.</span> Calculate bond distances and angles</h2>
2235
2236<p class=MsoNormal>GSAS-II will compute all the distances and angles among all the
2237atoms you select in the Atoms table with controls on the range of atom-atom
2238distances to consider either globally or by atom type. </p>
2239
2240<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo5'><![if !supportLists]><span
2241style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2242style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>To
2243start select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2244"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2245minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab in <b
2246style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2247mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2248minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p>
2249
2250<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo5'><![if !supportLists]><span
2251style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2252style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2253the first <span class=SpellE>Ca</span> atoms by clicking on its row label (<span
2254class=GramE>an</span> “<b style='mso-bidi-font-weight:normal'><span
2255style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2256mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0</span></b>”).
2257Add to the selection the other <span class=SpellE>Ca</span> atom and the P atom
2258in the same way with the Ctrl key down; all will be highlighted in dark gray.</p>
2259
2260<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo5'><![if !supportLists]><span
2261style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2262style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2263<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2264mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2265minor-latin'>Compute/Distances Angles</span></b> from the <b style='mso-bidi-font-weight:
2266normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2267minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2268menu. A small dialog box will appear</p>
2269
2270<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2271 id="Picture_x0020_289" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt;
2272 height:193.5pt;visibility:visible;mso-wrap-style:square'>
2273 <v:imagedata src="Laboratory%20X_files/image025.png" o:title=""/>
2274</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258
2275src="Laboratory%20X_files/image025.png" v:shapes="Picture_x0020_289"><![endif]></span></p>
2276
2277<p class=MsoNormal style='margin-left:.25in'>Here you have individual controls
2278on various atom radii to consider for both distance and angle calculations as
2279well as global search factors. Considering our experience with drawing the PO<sub>4</sub>
2280tetrahedra the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2281"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2282minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b> and <b
2283style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2284mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2285minor-latin'>Angle search factors</span></b> may be too large for this case. Change
2286both to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2287mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2288minor-latin'>0.8</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2289style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2290mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2291GSAS-II will then display on the console formatted tables of individual atom
2292distances and angles with <span class=SpellE>esds</span> as appropriate for the
2293two <span class=SpellE>Ca</span> atoms and the P atom.</p>
2294
2295<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
2296<span style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for
2297phase <span class=SpellE>fap</span><br>
2298********************************************************************************<br>
2299<br>
2300<span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br>
2301<span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span>
2302primitive hexagonal<br>
2303<span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br>
2304<span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br>
2305<span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br>
2306<br>
2307<span style='mso-spacerun:yes'> </span>The equivalent positions are:<br>
2308<span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
2309</span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
2310style='mso-spacerun:yes'>    </span>Z<span
2311style='mso-spacerun:yes'>               </span>( 2) <span
2312style='mso-spacerun:yes'>   </span>X-Y,<span style='mso-spacerun:yes'>   
2313</span>X ,1/2+Z<br>
2314<span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
2315</span>-Y ,<span style='mso-spacerun:yes'>   </span>X-Y,<span
2316style='mso-spacerun:yes'>    </span>Z<span
2317style='mso-spacerun:yes'>               </span>( 4)<span
2318style='mso-spacerun:yes'>    </span>-X ,<span style='mso-spacerun:yes'>  
2319</span>-Y ,1/2+Z<br>
2320<span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>   
2321</span>Y-X,<span style='mso-spacerun:yes'>   </span>-X ,<span
2322style='mso-spacerun:yes'>    </span>Z<span
2323style='mso-spacerun:yes'>               </span>( 6)<span
2324style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
2325</span>Y-X,1/2+Z<br>
2326<br>
2327<br>
2328<span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773
2329c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span
2330class=GramE>gamma</span> = 120. Volume = 523.912(8)<br>
2331<br>
2332<span style='mso-spacerun:yes'> </span>Distances &amp; angles <span
2333class=GramE>for<span style='mso-spacerun:yes'>  </span>CA1</span><span
2334style='mso-spacerun:yes'>  </span>at<span style='mso-spacerun:yes'>     
2335</span>0.333333<span style='mso-spacerun:yes'>    </span>0.666667 0.00176(29)<br>
2336********************************************************************************<br>
2337<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2338</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2339class=GramE>dist.</span><span style='mso-spacerun:yes'>       </span>CA1<span
2340style='mso-spacerun:yes'>         </span><span class=SpellE>CA1</span><span
2341style='mso-spacerun:yes'>          </span>O5<span
2342style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2343style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2344style='mso-spacerun:yes'>          </span>O6<span
2345style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><br>
2346<span style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2347</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2348style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'> 
2349</span>3.4674(30)<br>
2350<span style='mso-spacerun:yes'>  </span>CA1<span style='mso-spacerun:yes'>    
2351</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2352style='mso-spacerun:yes'>  </span>-2)<span style='mso-spacerun:yes'> 
2353</span>3.4190(14)<span style='mso-spacerun:yes'>    </span>180.000<br>
2354<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2355</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2356style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2357</span>2.3872(28)<span style='mso-spacerun:yes'>   </span>135.73(14)<span
2358style='mso-spacerun:yes'>  </span>44.27(14)<br>
2359<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2360</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2361style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
2362</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>135.73(14)<span
2363style='mso-spacerun:yes'>  </span>44.27(14)<span style='mso-spacerun:yes'>  
2364</span>74.38(21)<br>
2365<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2366</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2367style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
2368</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>135.73(14)<span
2369style='mso-spacerun:yes'>  </span>44.27(14)<span style='mso-spacerun:yes'>  
2370</span>74.38(21)<span style='mso-spacerun:yes'>   </span>74.38(21)<br>
2371<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2372</span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
2373style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
2374</span>2.4603(30)<span style='mso-spacerun:yes'>   </span>45.20(15)<span
2375style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2376</span>124.33(22)<span style='mso-spacerun:yes'>  </span>154.25(23)<span
2377style='mso-spacerun:yes'>  </span>92.82(17)<br>
2378<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2379</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2380style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'>  
2381</span>2.460(4)<span style='mso-spacerun:yes'>    </span>45.20(15)<span
2382style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2383</span>92.81(17)<span style='mso-spacerun:yes'>   </span>124.33(22)<span
2384style='mso-spacerun:yes'>  </span>154.25(23)<span style='mso-spacerun:yes'> 
2385</span>75.83(23)<br>
2386<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2387</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2388style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'>  
2389</span>2.460(4)<span style='mso-spacerun:yes'>    </span>45.20(15)<span
2390style='mso-spacerun:yes'>   </span>134.80(15)<span style='mso-spacerun:yes'> 
2391</span>154.25(23)<span style='mso-spacerun:yes'>  </span>92.82(17)<span
2392style='mso-spacerun:yes'>   </span>124.33(22)<span style='mso-spacerun:yes'> 
2393</span>75.83(23)<span style='mso-spacerun:yes'>   </span>75.83(23)<br>
2394<br>
2395<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2396style='mso-spacerun:yes'>  </span>CA2<span style='mso-spacerun:yes'> 
2397</span>at<span style='mso-spacerun:yes'>   </span>0.24157(15) 0.99219(19)<span
2398style='mso-spacerun:yes'>        </span>0.25<br>
2399********************************************************************************<br>
2400<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2401</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2402class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
2403style='mso-spacerun:yes'>          </span>O6<span
2404style='mso-spacerun:yes'>          </span>O7<span
2405style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
2406style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
2407<span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
2408</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2409style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2410</span>2.3016(11)<br>
2411<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2412</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2413style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
2414</span>2.355(4)<span style='mso-spacerun:yes'>    </span>152.08(23)<br>
2415<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2416</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2417style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2418</span>2.5131(29)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2419style='mso-spacerun:yes'>   </span>74.61(21)<br>
2420<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2421</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2422style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
2423</span>2.3441(29)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2424style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2425</span>135.16(23)<br>
2426<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2427</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2428style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
2429</span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2430style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2431</span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
2432<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2433</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2434style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2435</span>2.5131(25)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2436style='mso-spacerun:yes'>   </span>74.61(21)<span style='mso-spacerun:yes'>  
2437</span>58.75(24)<span style='mso-spacerun:yes'>   </span>77.52(11)<span
2438style='mso-spacerun:yes'>   </span>135.16(23)<br>
2439<br>
2440<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2441style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
2442</span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
2443style='mso-spacerun:yes'>        </span>0.25<br>
2444********************************************************************************<br>
2445<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2446</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2447class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2448style='mso-spacerun:yes'>          </span>O6<span
2449style='mso-spacerun:yes'>          </span>O7<br>
2450<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2451</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2452style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
2453</span>1.548(4)<br>
2454<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2455</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2456style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2457</span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
2458<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2459</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2460style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2461</span>1.5161(26)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2462style='mso-spacerun:yes'>  </span>108.59(29)<br>
2463<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2464</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
2465style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2466</span>1.5161(24)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2467style='mso-spacerun:yes'>  </span>108.59(29)<span style='mso-spacerun:yes'>  
2468</span>108.8(4)<o:p></o:p></span></p>
2469
2470<p class=MsoNormal>There is probably too many bonds shown for the Ca1 atom; you
2471can repeat the calculation with somewhat smaller <span class=SpellE>Ca</span>
2472radii to fix this. Setting the <b style='mso-bidi-font-weight:normal'><span
2473style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2474mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond</span></b>
2475and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2476mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2477minor-latin'>Angle</span></b> <span class=SpellE>Ca</span> radii to 2.1 and 1.9,
2478respectively, gave</p>
2479
2480<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br>
2481<span style='mso-spacerun:yes'>   </span>Interatomic Distances and Angles for
2482phase <span class=SpellE>fap</span><br>
2483********************************************************************************<br>
2484<br>
2485<span style='mso-spacerun:yes'> </span>Space Group: P 63/m<br>
2486<span style='mso-spacerun:yes'> </span>The lattice is <span class=SpellE>centrosymmetric</span>
2487primitive hexagonal<br>
2488<span style='mso-spacerun:yes'> </span>Multiplicity of a general site is 12<br>
2489<span style='mso-spacerun:yes'> </span>The Laue symmetry is 6/m<br>
2490<span style='mso-spacerun:yes'> </span>The inversion center is located at 0,0,0<br>
2491<br>
2492<span style='mso-spacerun:yes'> </span>The equivalent positions are:<br>
2493<span style='mso-spacerun:yes'> </span>( 1)<span style='mso-spacerun:yes'>    
2494</span>X ,<span style='mso-spacerun:yes'>    </span>Y ,<span
2495style='mso-spacerun:yes'>    </span>Z<span
2496style='mso-spacerun:yes'>               </span>( 2)<span
2497style='mso-spacerun:yes'>    </span>X-Y,<span style='mso-spacerun:yes'>   
2498</span>X ,1/2+Z<br>
2499<span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'>   
2500</span>-Y ,<span style='mso-spacerun:yes'>   </span>X-Y,<span
2501style='mso-spacerun:yes'>    </span>Z<span
2502style='mso-spacerun:yes'>               </span>( 4)<span
2503style='mso-spacerun:yes'>    </span>-X ,<span style='mso-spacerun:yes'>  
2504</span>-Y ,1/2+Z<br>
2505<span style='mso-spacerun:yes'> </span>( 5)<span style='mso-spacerun:yes'>   
2506</span>Y-X,<span style='mso-spacerun:yes'>   </span>-X ,<span
2507style='mso-spacerun:yes'>    </span>Z<span
2508style='mso-spacerun:yes'>               </span>( 6)<span
2509style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
2510</span>Y-X,1/2+Z<br>
2511<br>
2512<br>
2513<span style='mso-spacerun:yes'> </span>Unit cell: a = 9.37277(18) b = 9.372773
2514c = 6.88639(4) alpha = 90. <span class=GramE>beta</span> = 90. <span
2515class=GramE>gamma</span> = 120. Volume = 523.912(8)<br>
2516<br>
2517<span style='mso-spacerun:yes'> </span>Distances &amp; angles <span
2518class=GramE>for<span style='mso-spacerun:yes'>  </span>CA1</span><span
2519style='mso-spacerun:yes'>  </span>at<span style='mso-spacerun:yes'>     
2520</span>0.333333<span style='mso-spacerun:yes'>    </span>0.666667 0.00176(29)<br>
2521********************************************************************************<br>
2522<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2523</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2524class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2525style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2526style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
2527style='mso-spacerun:yes'>          </span>O6<span
2528style='mso-spacerun:yes'>          </span><span class=SpellE>O6</span><br>
2529<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2530</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2531style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2532</span>2.3872(28)<br>
2533<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2534</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2535style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'> 
2536</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>74.38(21)<br>
2537<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2538</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2539style='mso-spacerun:yes'>   </span>5)<span style='mso-spacerun:yes'> 
2540</span>2.3872(3)<span style='mso-spacerun:yes'>    </span>74.38(21)<span
2541style='mso-spacerun:yes'>   </span>74.38(21)<br>
2542<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2543</span>[ 0 0-1]<span style='mso-spacerun:yes'>  </span>+(<span
2544style='mso-spacerun:yes'>   </span>2)<span style='mso-spacerun:yes'> 
2545</span>2.4603(30)<span style='mso-spacerun:yes'>   </span>124.33(22)<span
2546style='mso-spacerun:yes'>  </span>154.25(23)<span style='mso-spacerun:yes'> 
2547</span>92.82(17)<br>
2548<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2549</span>[ 1 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2550style='mso-spacerun:yes'>   </span>4)<span style='mso-spacerun:yes'>  
2551</span>2.460(4)<span style='mso-spacerun:yes'>    </span>92.81(17)<span
2552style='mso-spacerun:yes'>   </span>124.33(22)<span style='mso-spacerun:yes'> 
2553</span>154.25(23)<span style='mso-spacerun:yes'>  </span>75.83(23)<br>
2554<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2555</span>[ 0 1-1]<span style='mso-spacerun:yes'>  </span>+(<span
2556style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'>  
2557</span>2.460(4)<span style='mso-spacerun:yes'>    </span>154.25(23)<span
2558style='mso-spacerun:yes'>  </span>92.82(17)<span style='mso-spacerun:yes'>  
2559</span>124.33(22)<span style='mso-spacerun:yes'>  </span>75.83(23)<span
2560style='mso-spacerun:yes'>   </span>75.83(23)<br>
2561<br>
2562<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2563style='mso-spacerun:yes'>  </span>CA2<span style='mso-spacerun:yes'> 
2564</span>at<span style='mso-spacerun:yes'>   </span>0.24157(15) 0.99219(19)<span
2565style='mso-spacerun:yes'>        </span>0.25<br>
2566********************************************************************************<br>
2567<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2568</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2569class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
2570style='mso-spacerun:yes'>          </span>O6<span
2571style='mso-spacerun:yes'>          </span>O7<span
2572style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
2573style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
2574<span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
2575</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2576style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2577</span>2.3016(11)<br>
2578<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2579</span>[ 1 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2580style='mso-spacerun:yes'>   </span>3)<span style='mso-spacerun:yes'>  
2581</span>2.355(4)<span style='mso-spacerun:yes'>    </span>152.08(23)<br>
2582<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2583</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2584style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2585</span>2.5131(29)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2586style='mso-spacerun:yes'>   </span>74.61(21)<br>
2587<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2588</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2589style='mso-spacerun:yes'>   </span>6)<span style='mso-spacerun:yes'> 
2590</span>2.3441(29)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2591style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2592</span>135.16(23)<br>
2593<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2594</span>[ 0 1 0]<span style='mso-spacerun:yes'>  </span>+(<span
2595style='mso-spacerun:yes'>  </span>-3)<span style='mso-spacerun:yes'> 
2596</span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
2597style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
2598</span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
2599<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2600</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
2601style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2602</span>2.5131(25)<span style='mso-spacerun:yes'>   </span>81.13(14)<span
2603style='mso-spacerun:yes'>   </span>74.61(21)<span style='mso-spacerun:yes'>  
2604</span>58.75(24)<span style='mso-spacerun:yes'>   </span>77.52(11)<span
2605style='mso-spacerun:yes'>   </span>135.16(23)<br>
2606<br>
2607<span style='mso-spacerun:yes'> </span>Distances &amp; angles for<span
2608style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
2609</span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
2610style='mso-spacerun:yes'>        </span>0.25<br>
2611********************************************************************************<br>
2612<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
2613</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
2614class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
2615style='mso-spacerun:yes'>          </span>O6<span
2616style='mso-spacerun:yes'>          </span>O7<br>
2617<span style='mso-spacerun:yes'>  </span>O5<span style='mso-spacerun:yes'>     
2618</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2619style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'>  
2620</span>1.548(4)<br>
2621<span style='mso-spacerun:yes'>  </span>O6<span style='mso-spacerun:yes'>     
2622</span>[ 0 0 0]<span style='mso-spacerun:yes'>  </span>+(<span
2623style='mso-spacerun:yes'>   </span>1)<span style='mso-spacerun:yes'> 
2624</span>1.5668(3)<span style='mso-spacerun:yes'>     </span>110.3(5)<br>
2625<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'> 
2626</span><span style='mso-spacerun:yes'>    </span>[ 0 0 0]<span
2627style='mso-spacerun:yes'>  </span>+(<span style='mso-spacerun:yes'>  
2628</span>1)<span style='mso-spacerun:yes'>  </span>1.5161(26)<span
2629style='mso-spacerun:yes'>   </span>110.23(29)<span style='mso-spacerun:yes'> 
2630</span>108.59(29)<br>
2631<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
2632</span>[ 0 0 1]<span style='mso-spacerun:yes'>  </span>+(<span
2633style='mso-spacerun:yes'>  </span>-4)<span style='mso-spacerun:yes'> 
2634</span>1.5161(24)<span style='mso-spacerun:yes'>   </span>110.23(29)<span
2635style='mso-spacerun:yes'>  </span>108.59(29)<span style='mso-spacerun:yes'>  
2636</span>108.8(4)<o:p></o:p></span></p>
2637
2638<p class=MsoNormal><span class=GramE>which</span> is probably more reasonable.</p>
2639
2640<p class=MsoNormal>This concludes this tutorial for Rietveld refinement of <span
2641class=SpellE>fluroapatite</span>.</p>
2642
2643<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
2644
2645<p class=MsoNormal style='margin-left:.25in'><o:p>&nbsp;</o:p></p>
2646
2647</div>
2648
2649</body>
2650
2651</html>
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