Changeset 611
- Timestamp:
- May 11, 2012 10:31:06 AM (11 years ago)
- Location:
- trunk/help
- Files:
-
- 27 added
- 12 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/help/Laboratory X.htm
r608 r611 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>Von Dreele</o:LastAuthor> 25 <o:Revision>1 3</o:Revision>26 <o:TotalTime>143 6</o:TotalTime>25 <o:Revision>14</o:Revision> 26 <o:TotalTime>1438</o:TotalTime> 27 27 <o:Created>2012-05-08T16:04:00Z</o:Created> 28 <o:LastSaved>2012-05-09T1 6:08:00Z</o:LastSaved>28 <o:LastSaved>2012-05-09T18:01:00Z</o:LastSaved> 29 29 <o:Pages>9</o:Pages> 30 <o:Words>312 5</o:Words>31 <o:Characters>178 17</o:Characters>30 <o:Words>3124</o:Words> 31 <o:Characters>17808</o:Characters> 32 32 <o:Company>Argonne National Laboratory</o:Company> 33 33 <o:Lines>148</o:Lines> 34 34 <o:Paragraphs>41</o:Paragraphs> 35 <o:CharactersWithSpaces>20 901</o:CharactersWithSpaces>35 <o:CharactersWithSpaces>20891</o:CharactersWithSpaces> 36 36 <o:Version>14.00</o:Version> 37 37 </o:DocumentProperties> … … 44 44 <!--[if gte mso 9]><xml> 45 45 <w:WordDocument> 46 <w:Zoom>FullPage</w:Zoom> 46 47 <w:SpellingState>Clean</w:SpellingState> 47 48 <w:GrammarState>Clean</w:GrammarState> … … 68 69 <w:OverrideTableStyleHps/> 69 70 </w:Compatibility> 71 <w:BrowserLevel>MicrosoftInternetExplorer4</w:BrowserLevel> 70 72 <m:mathPr> 71 73 <m:mathFont m:val="Cambria Math"/> … … 461 463 font-weight:bold;} 462 464 a:link, span.MsoHyperlink 463 {mso-style-priority:99; 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968 928 mso-padding-alt:0in 5.4pt 0in 5.4pt; 969 mso-para-margin-top:0in; 970 mso-para-margin-right:0in; 971 mso-para-margin-bottom:10.0pt; 972 mso-para-margin-left:0in; 973 line-height:115%; 929 mso-para-margin:0in; 930 mso-para-margin-bottom:.0001pt; 974 931 mso-pagination:widow-orphan; 975 font-size:1 1.0pt;932 font-size:10.0pt; 976 933 font-family:"Calibri","sans-serif"; 977 934 mso-ascii-font-family:Calibri; … … 1016 973 <div class=WordSection1> 1017 974 1018 <h1><strong><span style=' font-weight:normal'>Laboratory X-ray powder pattern1019 Rietveld refinement<o:p></o:p></span></strong></h1>975 <h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder Data 976 - Fluroapatite</span><o:p></o:p></strong></h1> 1020 977 1021 978 <p class=MsoNormal>In this tutorial you will refine the structure of <span 1022 979 class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>, 1023 using constant wavelength laboratory X-ray powder diffraction data. At the 1024 completion of the refinement you will then prepare a drawing of the <span 1025 class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with 1026 four different kinds of atoms spread over seven different sites. The data was 1027 taken on a conventional Bragg-Brentano powder diffractometer using <span 1028 class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub> 1029 radiation.</p> 980 using constant wavelength laboratory X-ray powder diffraction data. At the completion 981 of the refinement you will then prepare a drawing of the <span class=SpellE>fluoroapatite</span> 982 structure. The structure is hexagonal with four different kinds of atoms spread 983 over seven different sites. The data was taken on a conventional Bragg-Brentano 984 powder diffractometer using <span class=SpellE>CuK</span><sub><span 985 style='font-family:Symbol'>a</span></sub> radiation.</p> 1030 986 1031 987 <p class=MsoNormal>If you have not done so already, <a … … 1035 991 href="Neutron%20CW%20Powder%20Data.htm">CW Neutron powder</a> exercise first 1036 992 before doing this one. Some things are covered there in more detail that we 1037 will 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:l 3 level1 lfo1'><![if !supportLists]><span993 will not cover here.</p> 994 995 <h2>Step 1: read in the data file</h2> 996 997 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span 1042 998 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 1043 999 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use … … 1045 1001 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1046 1002 minor-latin'>Data/Read powder data</span></b> menu item to read the data file 1047 into GSAS-II. This read option is set to read any of the powder data formats (except 1048 neutron TOF time map files) defined for GSAS (angles in <span class=SpellE>centidegrees</span>). 1049 It will also read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1050 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1051 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> 1052 format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span 1053 style='mso-spacerun:yes'> </span>Change the file directory to <b 1003 into GSAS-II. This read option is set to read any of the powder data formats 1004 (except neutron TOF time map files) defined for GSAS (angles in <span 1005 class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b 1054 1006 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1055 1007 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1056 minor-latin'>Exercises/<span class=SpellE>fluroapatite</span></span></b><span 1057 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1058 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the 1059 file; you will need to change the file type to <b style='mso-bidi-font-weight: 1060 normal'>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 1008 minor-latin'>xye</span></b></span> format (angles in degrees) used by <span 1009 class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'> </span>Change 1010 the file directory to <b style='mso-bidi-font-weight:normal'><span 1011 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1012 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/<span 1013 class=SpellE>fluroapatite</span></span></b><span style='font-family:"Calibri","sans-serif"; 1014 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1015 minor-latin'> to find the file; you will need to change the file type to <b 1016 style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired 1017 file.</span></p> 1018 1019 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span 1063 1020 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1064 1021 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select … … 1079 1036 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1080 1037 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1081 minor-latin'>Yes</span></b></span> button to proceed.< o:p></o:p></p>1082 1083 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l 3 level1 lfo1'><![if !supportLists]><span1038 minor-latin'>Yes</span></b></span> button to proceed.</p> 1039 1040 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span 1084 1041 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 1085 1042 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select … … 1089 1046 dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family: 1090 1047 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1091 minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.< o:p></o:p></p>1048 minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p> 1092 1049 1093 1050 <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span … … 1095 1052 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data 1096 1053 tree</span></b> window will have several entries and the plot window will show 1097 the powder pattern< o:p></o:p></p>1054 the powder pattern</p> 1098 1055 1099 1056 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype … … 1143 1100 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1144 1101 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1145 mso-add-space:auto;text-align:center'>TYPE< o:p></o:p></p>1102 mso-add-space:auto;text-align:center'>TYPE</p> 1146 1103 </td> 1147 1104 <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt; … … 1149 1106 solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1150 1107 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1151 mso-add-space:auto;text-align:center'>X< o:p></o:p></p>1108 mso-add-space:auto;text-align:center'>X</p> 1152 1109 </td> 1153 1110 <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt; … … 1155 1112 solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1156 1113 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1157 mso-add-space:auto;text-align:center'>Y< o:p></o:p></p>1114 mso-add-space:auto;text-align:center'>Y</p> 1158 1115 </td> 1159 1116 <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt; … … 1161 1118 solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1162 1119 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1163 mso-add-space:auto;text-align:center'>Z< o:p></o:p></p>1120 mso-add-space:auto;text-align:center'>Z</p> 1164 1121 </td> 1165 1122 </tr> … … 1169 1126 padding:0in 5.4pt 0in 5.4pt'> 1170 1127 <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>1128 mso-add-space:auto;text-align:center'><span class=SpellE>Ca</span></p> 1172 1129 </td> 1173 1130 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1176 1133 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1177 1134 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1178 mso-add-space:auto;text-align:center'>0.333333< o:p></o:p></p>1135 mso-add-space:auto;text-align:center'>0.333333</p> 1179 1136 </td> 1180 1137 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1183 1140 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1184 1141 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1185 mso-add-space:auto;text-align:center'>0.666667< o:p></o:p></p>1142 mso-add-space:auto;text-align:center'>0.666667</p> 1186 1143 </td> 1187 1144 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1190 1147 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1191 1148 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1192 mso-add-space:auto;text-align:center'>0. .001< o:p></o:p></p>1149 mso-add-space:auto;text-align:center'>0. .001</p> 1193 1150 </td> 1194 1151 </tr> … … 1227 1184 padding:0in 5.4pt 0in 5.4pt'> 1228 1185 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1229 mso-add-space:auto;text-align:center'>P< o:p></o:p></p>1186 mso-add-space:auto;text-align:center'>P</p> 1230 1187 </td> 1231 1188 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1234 1191 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1235 1192 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1236 mso-add-space:auto;text-align:center'>0.397< o:p></o:p></p>1193 mso-add-space:auto;text-align:center'>0.397</p> 1237 1194 </td> 1238 1195 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1241 1198 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1242 1199 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1243 mso-add-space:auto;text-align:center'>0.367< o:p></o:p></p>1200 mso-add-space:auto;text-align:center'>0.367</p> 1244 1201 </td> 1245 1202 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1248 1205 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1249 1206 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1250 mso-add-space:auto;text-align:center'>0.25< o:p></o:p></p>1207 mso-add-space:auto;text-align:center'>0.25</p> 1251 1208 </td> 1252 1209 </tr> … … 1256 1213 padding:0in 5.4pt 0in 5.4pt'> 1257 1214 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1258 mso-add-space:auto;text-align:center'>F< o:p></o:p></p>1215 mso-add-space:auto;text-align:center'>F</p> 1259 1216 </td> 1260 1217 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1263 1220 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1264 1221 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1265 mso-add-space:auto;text-align:center'>0.0< o:p></o:p></p>1222 mso-add-space:auto;text-align:center'>0.0</p> 1266 1223 </td> 1267 1224 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1270 1227 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1271 1228 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1272 mso-add-space:auto;text-align:center'>0.0< o:p></o:p></p>1229 mso-add-space:auto;text-align:center'>0.0</p> 1273 1230 </td> 1274 1231 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1277 1234 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1278 1235 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1279 mso-add-space:auto;text-align:center'>0.25< o:p></o:p></p>1236 mso-add-space:auto;text-align:center'>0.25</p> 1280 1237 </td> 1281 1238 </tr> … … 1285 1242 padding:0in 5.4pt 0in 5.4pt'> 1286 1243 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1287 mso-add-space:auto;text-align:center'>O< o:p></o:p></p>1244 mso-add-space:auto;text-align:center'>O</p> 1288 1245 </td> 1289 1246 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1292 1249 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1293 1250 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1294 mso-add-space:auto;text-align:center'>0.325< o:p></o:p></p>1251 mso-add-space:auto;text-align:center'>0.325</p> 1295 1252 </td> 1296 1253 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1299 1256 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1300 1257 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1301 mso-add-space:auto;text-align:center'>0.485< o:p></o:p></p>1258 mso-add-space:auto;text-align:center'>0.485</p> 1302 1259 </td> 1303 1260 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1306 1263 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1307 1264 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1308 mso-add-space:auto;text-align:center'>0.25< o:p></o:p></p>1265 mso-add-space:auto;text-align:center'>0.25</p> 1309 1266 </td> 1310 1267 </tr> … … 1314 1271 padding:0in 5.4pt 0in 5.4pt'> 1315 1272 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1316 mso-add-space:auto;text-align:center'>O< o:p></o:p></p>1273 mso-add-space:auto;text-align:center'>O</p> 1317 1274 </td> 1318 1275 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1321 1278 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1322 1279 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1323 mso-add-space:auto;text-align:center'>0.591< o:p></o:p></p>1280 mso-add-space:auto;text-align:center'>0.591</p> 1324 1281 </td> 1325 1282 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1328 1285 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1329 1286 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1330 mso-add-space:auto;text-align:center'>0.469< o:p></o:p></p>1287 mso-add-space:auto;text-align:center'>0.469</p> 1331 1288 </td> 1332 1289 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1335 1292 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1336 1293 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1337 mso-add-space:auto;text-align:center'>0.25< o:p></o:p></p>1294 mso-add-space:auto;text-align:center'>0.25</p> 1338 1295 </td> 1339 1296 </tr> … … 1343 1300 padding:0in 5.4pt 0in 5.4pt'> 1344 1301 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1345 mso-add-space:auto;text-align:center'>O< o:p></o:p></p>1302 mso-add-space:auto;text-align:center'>O</p> 1346 1303 </td> 1347 1304 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1350 1307 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1351 1308 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1352 mso-add-space:auto;text-align:center'>0.340< o:p></o:p></p>1309 mso-add-space:auto;text-align:center'>0.340</p> 1353 1310 </td> 1354 1311 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1357 1314 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1358 1315 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1359 mso-add-space:auto;text-align:center'>0.258< o:p></o:p></p>1316 mso-add-space:auto;text-align:center'>0.258</p> 1360 1317 </td> 1361 1318 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1364 1321 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1365 1322 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1366 mso-add-space:auto;text-align:center'>0.07< o:p></o:p></p>1323 mso-add-space:auto;text-align:center'>0.07</p> 1367 1324 </td> 1368 1325 </tr> … … 1378 1335 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import Phase 1379 1336 GSAS.EXP 1380 </span></b> The file selection dialog will still be set to the directory1381 the data was found; click on <b style='mso-bidi-font-weight:normal'><span1337 </span></b> The file selection dialog will still be set to the 1338 directory the data was found; click on <b style='mso-bidi-font-weight:normal'><span 1382 1339 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1383 1340 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> … … 1432 1389 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1433 1390 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show 1434 PWDR FAP.XRA: BANK 1</span></b> check box; the window will change again< o:p></o:p></p>1391 PWDR FAP.XRA: BANK 1</span></b> check box; the window will change again</p> 1435 1392 1436 1393 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1441 1398 src="Laboratory%20X_files/image003.png" v:shapes="Picture_x0020_13"><![endif]></span></p> 1442 1399 1443 <p class=MsoNormal>We will return to this window later when we consider the effect1444 of crystallite size and mustrain broadening.</p>1400 <p class=MsoNormal>We will return to this window later when we consider the 1401 effect of crystallite size and mustrain broadening.</p> 1445 1402 1446 1403 <h2>Step 4: Adjust background parameterization</h2> … … 1552 1509 a quote from the document or the summary of an interesting point. You can 1553 1510 position the text box anywhere in the document. Use the Drawing Tools tab to 1554 change the formatting of the pull quote text box.]</w:Sdt>< o:p></o:p></p>1511 change the formatting of the pull quote text box.]</w:Sdt></p> 1555 1512 1556 1513 <p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t202" … … 1611 1568 <div v:shape="Text_x0020_Box_x0020_2" style='padding:3.6pt 7.2pt 3.6pt 7.2pt' 1612 1569 class=shape> 1613 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1614 id="Picture_x0020_19" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:125.25pt; 1615 height:145.5pt;visibility:visible;mso-wrap-style:square'> 1570 <p class=MsoNormal><span style='font-size:10.0pt;font-family:"Calibri","sans-serif"; 1571 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri; 1572 mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin; 1573 mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi; 1574 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1025" 1575 type="#_x0000_t75" style='width:125.25pt;height:145.5pt;visibility:visible; 1576 mso-wrap-style:square'> 1616 1577 <v:imagedata src="Laboratory%20X_files/image006.png" o:title="" croptop="12233f" 1617 1578 cropbottom="8083f" cropleft="21159f" cropright="21533f"/> 1618 1579 </v:shape><![endif]--><![if !vml]><img width=167 height=194 1619 src="Laboratory%20X_files/image0 12.png" v:shapes="Picture_x0020_19"><![endif]></span></p>1580 src="Laboratory%20X_files/image007.png" v:shapes="Picture_x0020_19"><![endif]></span></p> 1620 1581 </div> 1621 1582 <![if !mso]></td> … … 1667 1628 window. Do not be alarmed about how the <span class=SpellE>Rwp</span> jumps 1668 1629 around on the progress bar; that is a consequence of how the <span 1669 class=SpellE>Levenberg</span>-Marquardt algorithm does a least squares minimization. 1670 The result in the end is noticeably better than before (<span class=SpellE>Rwp</span>=11.4%)</p> 1630 class=SpellE>Levenberg</span>-Marquardt algorithm does a least squares 1631 minimization. The result in the end is noticeably better than before (<span 1632 class=SpellE>Rwp</span>=11.4%)</p> 1671 1633 1672 1634 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1673 1635 id="Picture_x0020_21" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt; 1674 1636 height:450pt;visibility:visible;mso-wrap-style:square'> 1675 <v:imagedata src="Laboratory%20X_files/image01 5.png" o:title=""/>1637 <v:imagedata src="Laboratory%20X_files/image010.png" o:title=""/> 1676 1638 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 1677 src="Laboratory%20X_files/image01 5.png" v:shapes="Picture_x0020_21"><![endif]></span></p>1639 src="Laboratory%20X_files/image010.png" v:shapes="Picture_x0020_21"><![endif]></span></p> 1678 1640 1679 1641 <h2><span class=GramE>Step 8.</span> 4<sup>th</sup> Rietveld refinement</h2> … … 1693 1655 id="Picture_x0020_22" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt; 1694 1656 height:225pt;visibility:visible;mso-wrap-style:square'> 1695 <v:imagedata src="Laboratory%20X_files/image01 0.png" o:title=""/>1657 <v:imagedata src="Laboratory%20X_files/image011.png" o:title=""/> 1696 1658 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 1697 src="Laboratory%20X_files/image01 0.png" v:shapes="Picture_x0020_22"><![endif]></span></p>1659 src="Laboratory%20X_files/image011.png" v:shapes="Picture_x0020_22"><![endif]></span></p> 1698 1660 1699 1661 <p class=MsoNormal>Double click the <b style='mso-bidi-font-weight:normal'><span … … 1708 1670 id="Picture_x0020_23" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:259.5pt; 1709 1671 height:252pt;visibility:visible;mso-wrap-style:square'> 1710 <v:imagedata src="Laboratory%20X_files/image01 1.png" o:title=""/>1672 <v:imagedata src="Laboratory%20X_files/image012.png" o:title=""/> 1711 1673 </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336 1712 src="Laboratory%20X_files/image01 1.png" v:shapes="Picture_x0020_23"><![endif]></span></p>1674 src="Laboratory%20X_files/image012.png" v:shapes="Picture_x0020_23"><![endif]></span></p> 1713 1675 1714 1676 <p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span … … 1717 1679 coordinates</span></b> and <b style='mso-bidi-font-weight:normal'><span 1718 1680 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1719 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal parameters</span></b>1720 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1721 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1722 m inor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span1723 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;1724 mso- hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>1725 tab will show new <b style='mso-bidi-font-weight:normal'><span 1726 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1727 m so-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>1681 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U - thermal 1682 parameters</span></b> and press <b style='mso-bidi-font-weight:normal'><span 1683 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1684 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>. 1685 The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1686 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1687 minor-latin'>Atoms</span></b> tab will show new <b style='mso-bidi-font-weight: 1688 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1689 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b> 1728 1690 flags</p> 1729 1691 … … 1731 1693 id="Picture_x0020_24" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt; 1732 1694 height:225pt;visibility:visible;mso-wrap-style:square'> 1733 <v:imagedata src="Laboratory%20X_files/image01 6.png" o:title=""/>1695 <v:imagedata src="Laboratory%20X_files/image013.png" o:title=""/> 1734 1696 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 1735 src="Laboratory%20X_files/image01 6.png" v:shapes="Picture_x0020_24"><![endif]></span></p>1697 src="Laboratory%20X_files/image013.png" v:shapes="Picture_x0020_24"><![endif]></span></p> 1736 1698 1737 1699 <p class=MsoNormal>Now run the refinement; press the <b style='mso-bidi-font-weight: … … 1747 1709 id="Picture_x0020_25" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt; 1748 1710 height:450pt;visibility:visible;mso-wrap-style:square'> 1749 <v:imagedata src="Laboratory%20X_files/image01 7.png" o:title=""/>1711 <v:imagedata src="Laboratory%20X_files/image014.png" o:title=""/> 1750 1712 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 1751 src="Laboratory%20X_files/image01 7.png" v:shapes="Picture_x0020_25"><![endif]></span></p>1713 src="Laboratory%20X_files/image014.png" v:shapes="Picture_x0020_25"><![endif]></span></p> 1752 1714 1753 1715 <p class=MsoNormal><span class=GramE>and</span> the atom parameters are</p> … … 1756 1718 id="Picture_x0020_26" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt; 1757 1719 height:225pt;visibility:visible;mso-wrap-style:square'> 1758 <v:imagedata src="Laboratory%20X_files/image01 8.png" o:title=""/>1720 <v:imagedata src="Laboratory%20X_files/image015.png" o:title=""/> 1759 1721 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 1760 src="Laboratory%20X_files/image01 8.png" v:shapes="Picture_x0020_26"><![endif]></span></p>1722 src="Laboratory%20X_files/image015.png" v:shapes="Picture_x0020_26"><![endif]></span></p> 1761 1723 1762 1724 <p class=MsoNormal>The refinement is now essentially complete. The console … … 1781 1743 Result for phase:<span style='mso-spacerun:yes'> </span><span class=SpellE>fap</span><br> 1782 1744 Reciprocal metric tensor:<br> 1783 <span style='mso-spacerun:yes'> </span>names :<span 1784 style='mso-spacerun:yes'> </span>A11<span 1785 style='mso-spacerun:yes'> </span><span 1786 style='mso-spacerun:yes'> </span>A22<span 1745 <span style='mso-spacerun:yes'> </span>names :<span style='mso-spacerun:yes'> 1746 </span><span style='mso-spacerun:yes'> </span>A11<span 1747 style='mso-spacerun:yes'> </span>A22<span 1787 1748 style='mso-spacerun:yes'> </span>A33<span 1788 1749 style='mso-spacerun:yes'> </span>A12<span … … 1802 1763 New unit cell:<br> 1803 1764 <span style='mso-spacerun:yes'> </span>names :<span 1804 style='mso-spacerun:yes'> </span>a 1805 style='mso-spacerun:yes'> </span>b<span1765 style='mso-spacerun:yes'> </span>a<span 1766 style='mso-spacerun:yes'> </span>b<span 1806 1767 style='mso-spacerun:yes'> </span>c<span 1807 1768 style='mso-spacerun:yes'> </span>alpha<span … … 1818 1779 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 1819 1780 </span>0.000185<span style='mso-spacerun:yes'> 1820 </span>0.000041<span 1821 style='mso-spacerun:yes'> 1781 </span>0.000041<span style='mso-spacerun:yes'> </span><span 1782 style='mso-spacerun:yes'> </span>0.008<br> 1822 1783 <br> 1823 1784 Atoms:<br> … … 1963 1924 id="Picture_x0020_27" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:274.5pt; 1964 1925 height:260.25pt;visibility:visible;mso-wrap-style:square'> 1965 <v:imagedata src="Laboratory%20X_files/image01 9.png" o:title=""/>1926 <v:imagedata src="Laboratory%20X_files/image016.png" o:title=""/> 1966 1927 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=347 1967 src="Laboratory%20X_files/image01 9.png" v:shapes="Picture_x0020_27"><![endif]></span></p>1928 src="Laboratory%20X_files/image016.png" v:shapes="Picture_x0020_27"><![endif]></span></p> 1968 1929 1969 1930 <p class=MsoNormal>The plot will show a new tab marked <span class=SpellE><b … … 1975 1936 id="Picture_x0020_1" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:413.25pt; 1976 1937 height:339pt;visibility:visible;mso-wrap-style:square'> 1977 <v:imagedata src="Laboratory%20X_files/image0 20.png" o:title="" croptop="4503f"1938 <v:imagedata src="Laboratory%20X_files/image017.png" o:title="" croptop="4503f" 1978 1939 cropbottom="26149f" cropleft="46428f" cropright="4445f"/> 1979 1940 </v:shape><![endif]--><![if !vml]><img border=0 width=551 height=452 1980 src="Laboratory%20X_files/image01 3.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>1941 src="Laboratory%20X_files/image018.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p> 1981 1942 1982 1943 <p class=MsoNormal>Notice the slider controls in <b style='mso-bidi-font-weight: … … 1996 1957 id="Picture_x0020_30" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:450pt; 1997 1958 height:225pt;visibility:visible;mso-wrap-style:square'> 1998 <v:imagedata src="Laboratory%20X_files/image0 22.png" o:title=""/>1959 <v:imagedata src="Laboratory%20X_files/image019.png" o:title=""/> 1999 1960 </v:shape><![endif]--><![if !vml]><img border=0 width=600 height=300 2000 src="Laboratory%20X_files/image0 22.png" v:shapes="Picture_x0020_30"><![endif]></span></p>1961 src="Laboratory%20X_files/image019.png" v:shapes="Picture_x0020_30"><![endif]></span></p> 2001 1962 2002 1963 <p class=MsoNormal>This is a copy of what is in the <b style='mso-bidi-font-weight: … … 2020 1981 all the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2021 1982 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2022 minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left corner2023 of the table. All atoms will be highlighted in dark gray. Then press <b1983 minor-latin'>Draw Atoms</span></b>; double click the blank in the upper left 1984 corner of the table. All atoms will be highlighted in dark gray. Then press <b 2024 1985 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2025 1986 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: … … 2123 2084 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 2124 2085 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b> 2125 atom will be drawn as a brass colored polyhedron (with too many faces to be a tetrahedron2126 because a nearby <span class=SpellE>Ca</span> atom was included this will be 2127 fixed in a moment).</p>2086 atom will be drawn as a brass colored polyhedron (with too many faces to be a 2087 tetrahedron because a nearby <span class=SpellE>Ca</span> atom was included 2088 this will be fixed in a moment).</p> 2128 2089 2129 2090 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span … … 2197 2158 id="Picture_x0020_31" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:339.75pt; 2198 2159 height:245.25pt;visibility:visible;mso-wrap-style:square'> 2199 <v:imagedata src="Laboratory%20X_files/image0 14.png" o:title=""/>2160 <v:imagedata src="Laboratory%20X_files/image020.png" o:title=""/> 2200 2161 </v:shape><![endif]--><![if !vml]><img border=0 width=453 height=327 2201 src="Laboratory%20X_files/image0 14.png" v:shapes="Picture_x0020_31"><![endif]></span></p>2162 src="Laboratory%20X_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p> 2202 2163 2203 2164 <p class=MsoNormal style='margin-left:.25in'>The steps for changing a color is … … 2228 2189 id="Picture_x0020_288" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:436.5pt; 2229 2190 height:372pt;visibility:visible;mso-wrap-style:square'> 2230 <v:imagedata src="Laboratory%20X_files/image02 3.png" o:title="" croptop="5394f"2191 <v:imagedata src="Laboratory%20X_files/image021.png" o:title="" croptop="5394f" 2231 2192 cropbottom="23471f" cropleft="7248f" cropright="43454f"/> 2232 2193 </v:shape><![endif]--><![if !vml]><img border=0 width=582 height=496 2233 src="Laboratory%20X_files/image02 4.jpg" v:shapes="Picture_x0020_288"><![endif]></span></p>2194 src="Laboratory%20X_files/image022.jpg" v:shapes="Picture_x0020_288"><![endif]></span></p> 2234 2195 2235 2196 <h2><span class=GramE>Step 10.</span> Calculate bond distances and angles</h2> 2236 2197 2237 <p class=MsoNormal>GSAS-II will compute all the distances and angles among all the2238 atoms you select in the Atoms table with controls on the range of atom-atom2198 <p class=MsoNormal>GSAS-II will compute all the distances and angles among all 2199 the atoms you select in the Atoms table with controls on the range of atom-atom 2239 2200 distances to consider either globally or by atom type. </p> 2240 2201 2241 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo 5'><![if !supportLists]><span2202 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span 2242 2203 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2243 2204 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>To … … 2249 2210 minor-latin'>Phases/<span class=SpellE>fap</span></span></b>.</p> 2250 2211 2251 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo 5'><![if !supportLists]><span2212 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span 2252 2213 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 2253 2214 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select … … 2259 2220 in the same way with the Ctrl key down; all will be highlighted in dark gray.</p> 2260 2221 2261 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo 5'><![if !supportLists]><span2222 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span 2262 2223 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 2263 2224 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select … … 2272 2233 id="Picture_x0020_289" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:182.25pt; 2273 2234 height:193.5pt;visibility:visible;mso-wrap-style:square'> 2274 <v:imagedata src="Laboratory%20X_files/image02 5.png" o:title=""/>2235 <v:imagedata src="Laboratory%20X_files/image023.png" o:title=""/> 2275 2236 </v:shape><![endif]--><![if !vml]><img border=0 width=243 height=258 2276 src="Laboratory%20X_files/image02 5.png" v:shapes="Picture_x0020_289"><![endif]></span></p>2237 src="Laboratory%20X_files/image023.png" v:shapes="Picture_x0020_289"><![endif]></span></p> 2277 2238 2278 2239 <p class=MsoNormal style='margin-left:.25in'>Here you have individual controls … … 2284 2245 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2285 2246 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2286 minor-latin'>Angle search factors</span></b> may be too large for this case. Change2287 both to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2288 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:2289 minor-latin '>0.8</span></b> and press <b style='mso-bidi-font-weight:normal'><span2290 style=' font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;2291 mso- hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.2292 GSAS-II will then display on the console formatted tables of individual atom 2293 distances and angles with <span class=SpellE>esds</span> as appropriate for the 2294 two <span class=SpellE>Ca</span> atoms and the P atom.</p>2247 minor-latin'>Angle search factors</span></b> may be too large for this case. 2248 Change both to <b style='mso-bidi-font-weight:normal'><span style='font-family: 2249 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 2250 minor-latin;mso-bidi-theme-font:minor-latin'>0.8</span></b> and press <b 2251 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2252 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2253 minor-latin'>OK</span></b>. GSAS-II will then display on the console formatted 2254 tables of individual atom distances and angles with <span class=SpellE>esds</span> 2255 as appropriate for the two <span class=SpellE>Ca</span> atoms and the P atom.</p> 2295 2256 2296 2257 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br> … … 2310 2271 </span>X ,<span style='mso-spacerun:yes'> </span>Y ,<span 2311 2272 style='mso-spacerun:yes'> </span>Z<span 2312 style='mso-spacerun:yes'> </span>( 2) 2313 style='mso-spacerun:yes'> </span>X-Y,<span style='mso-spacerun:yes'>2273 style='mso-spacerun:yes'> </span>( 2)<span 2274 style='mso-spacerun:yes'> </span>X-Y,<span style='mso-spacerun:yes'> 2314 2275 </span>X ,1/2+Z<br> 2315 2276 <span style='mso-spacerun:yes'> </span>( 3)<span style='mso-spacerun:yes'> … … 2323 2284 style='mso-spacerun:yes'> </span>Z<span 2324 2285 style='mso-spacerun:yes'> </span>( 6)<span 2325 style='mso-spacerun:yes'> </span>Y ,<span style='mso-spacerun:yes'> 2326 </span> Y-X,1/2+Z<br>2286 style='mso-spacerun:yes'> </span>Y ,<span style='mso-spacerun:yes'> 2287 </span><span style='mso-spacerun:yes'> </span>Y-X,1/2+Z<br> 2327 2288 <br> 2328 2289 <br> … … 2403 2364 class=GramE>dist.</span><span style='mso-spacerun:yes'> </span>F4<span 2404 2365 style='mso-spacerun:yes'> </span>O6<span 2405 style='mso-spacerun:yes'> </span>O7 <span2406 style='mso-spacerun:yes'> 2366 style='mso-spacerun:yes'> </span>O7 <span 2367 style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><span 2407 2368 style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><br> 2408 2369 <span style='mso-spacerun:yes'> </span>F4<span style='mso-spacerun:yes'> … … 2442 2403 style='mso-spacerun:yes'> </span>P3<span style='mso-spacerun:yes'> 2443 2404 </span>at<span style='mso-spacerun:yes'> </span>0.39688(20) 0.36762(19)<span 2444 style='mso-spacerun:yes'> </span>0.25<br> 2405 style='mso-spacerun:yes'> </span><span 2406 style='mso-spacerun:yes'> </span>0.25<br> 2445 2407 ********************************************************************************<br> 2446 2408 <span style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> … … 2476 2438 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 2477 2439 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 2478 minor-latin'>Angle</span></b> <span class=SpellE>Ca</span> radii to 2.1 and 1.9,2479 respectively, gave</p>2440 minor-latin'>Angle</span></b> <span class=SpellE>Ca</span> radii to 2.1 and 2441 1.9, respectively, gave</p> 2480 2442 2481 2443 <p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>********************************************************************************<br> … … 2524 2486 </span>cell +(sym. op.)<span style='mso-spacerun:yes'> </span><span 2525 2487 class=GramE>dist.</span><span style='mso-spacerun:yes'> </span>O5<span 2526 style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span 2488 style='mso-spacerun:yes'> </span><span 2489 style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span 2527 2490 style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span 2528 2491 style='mso-spacerun:yes'> </span>O6<span … … 2597 2560 </span>2.3441(26)<span style='mso-spacerun:yes'> </span>102.87(15)<span 2598 2561 style='mso-spacerun:yes'> </span>85.36(16)<span style='mso-spacerun:yes'> 2599 </span>77.52(11)<span style='mso-spacerun:yes'> </span>141.11(28)<br> 2562 </span>77.52(11)<span style='mso-spacerun:yes'> </span><span 2563 style='mso-spacerun:yes'> </span>141.11(28)<br> 2600 2564 <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> 2601 2565 </span>[ 0 1 1]<span style='mso-spacerun:yes'> </span>+(<span … … 2624 2588 style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> 2625 2589 </span>1.5668(3)<span style='mso-spacerun:yes'> </span>110.3(5)<br> 2626 <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> 2627 </span><span style='mso-spacerun:yes'> </span>[ 0 0 0]<span 2628 style='mso-spacerun:yes'> </span>+(<span style='mso-spacerun:yes'> 2629 </span>1)<span style='mso-spacerun:yes'> </span>1.5161(26)<span 2630 style='mso-spacerun:yes'> </span>110.23(29)<span style='mso-spacerun:yes'> 2631 </span>108.59(29)<br> 2590 <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> 2591 </span>[ 0 0 0]<span style='mso-spacerun:yes'> </span>+(<span 2592 style='mso-spacerun:yes'> </span>1)<span style='mso-spacerun:yes'> 2593 </span>1.5161(26)<span style='mso-spacerun:yes'> </span>110.23(29)<span 2594 style='mso-spacerun:yes'> </span>108.59(29)<br> 2632 2595 <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> 2633 2596 </span>[ 0 0 1]<span style='mso-spacerun:yes'> </span>+(<span -
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