American Mineralogist Crystal Structure Database

80 matching records for this search.

Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 296 K
_database_code_amcsd 0003598
4.8072 4.8072 16.0048 90 90 120 R-3
atom     x      y     z  Uiso
Ca       0      0     0 .0378
Mg       0      0    .5 .0378
C        0      0 .2422  .038
O    .2470 -.0380 .2430 .0483
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 630 K
_database_code_amcsd 0003599
4.7924 4.7924 15.8119 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .995 .0421
Mg       0      0     0 .005 .0421
Mg       0      0    .5 .995 .0421
Ca       0      0    .5 .005 .0421
C        0      0 .2309       .020
O    .2518 -.0447 .2437      .0195
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 675 K
_database_code_amcsd 0003600
4.7918 4.7918 15.8283 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .991 .0442
Mg       0      0     0 .009 .0442
Mg       0      0    .5 .991 .0442
Ca       0      0    .5 .009 .0442
C        0      0 .2308       .028
O    .2505 -.0453 .2437      .0217
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 809 K
_database_code_amcsd 0003601
4.7917 4.7917 15.8816 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .982 .0511
Mg       0      0     0 .018 .0511
Mg       0      0    .5 .982 .0511
Ca       0      0    .5 .018 .0511
C        0      0 .2288       .026
O    .2478 -.0476 .2443      .0296
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 925 K
_database_code_amcsd 0003602
4.7925 4.7925 15.9312 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .971 .0579
Mg       0      0     0 .029 .0579
Mg       0      0    .5 .971 .0579
Ca       0      0    .5 .029 .0579
C        0      0 .2311       .023
O    .2493 -.0472 .2438      .0377
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 999 K
_database_code_amcsd 0003603
4.7938 4.7938 15.9652 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .965 .0591
Mg       0      0     0 .035 .0591
Mg       0      0    .5 .965 .0591
Ca       0      0    .5 .035 .0591
C        0      0 .2314       .029
O    .2513 -.0452 .2440      .0377
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1039 K
_database_code_amcsd 0003604
4.7941 4.7941 15.9868 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .975 .0612
Mg       0      0     0 .025 .0612
Mg       0      0    .5 .975 .0612
Ca       0      0    .5 .025 .0612
C        0      0 .2307       .026
O    .2489 -.0477 .2440      .0398
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1074 K
_database_code_amcsd 0003605
4.7945 4.7945 16.0087 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .967 .0629
Mg       0      0     0 .033 .0629
Mg       0      0    .5 .967 .0629
Ca       0      0    .5 .033 .0629
C        0      0 .2303       .024
O    .2506 -.0468 .2442      .0409
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1070 K
_database_code_amcsd 0003606
4.7942 4.7942 16.0061 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .971 .0628
Mg       0      0     0 .029 .0628
Mg       0      0    .5 .971 .0628
Ca       0      0    .5 .029 .0628
C        0      0 .2297       .025
O    .2493 -.0471 .2442      .0396
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1106 K
_database_code_amcsd 0003607
4.7944 4.7944 16.0212 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .949 .0622
Mg       0      0     0 .051 .0622
Mg       0      0    .5 .949 .0622
Ca       0      0    .5 .051 .0622
C        0      0 .2314       .026
O    .2476 -.0454 .2442      .0420
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1142 K
_database_code_amcsd 0003608
4.7956 4.7956 16.0405 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .938 .0602
Mg       0      0     0 .062 .0602
Mg       0      0    .5 .938 .0602
Ca       0      0    .5 .062 .0602
C        0      0 .2410       .067
O    .2498 -.0367 .2457      .0567
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1171 K
_database_code_amcsd 0003609
4.7965 4.7965 16.0559 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .944 .0655
Mg       0      0     0 .056 .0655
Mg       0      0    .5 .944 .0655
Ca       0      0    .5 .056 .0655
C        0      0 .2300       .025
O    .2471 -.0468 .2444      .0440
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1205 K
_database_code_amcsd 0003610
4.7985 4.7985 16.0815 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .923 .0915
Mg       0      0     0 .077 .0915
Mg       0      0    .5 .923 .0915
Ca       0      0    .5 .077 .0915
C        0      0 .2416       .121
O    .2436 -.0386 .2463      .0861
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1234 K
_database_code_amcsd 0003611
4.8009 4.8009 16.1069 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .917 .1181
Mg       0      0     0 .083 .1181
Mg       0      0    .5 .917 .1181
Ca       0      0    .5 .083 .1181
C        0      0 .2548       .091
O    .2374 -.0422 .2396      .1005
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1265 K
_database_code_amcsd 0003612
4.8039 4.8039 16.1397 90 90 120 R-3
atom     x      y     z occ  Uiso
Ca       0      0     0  .9 .1376
Mg       0      0     0  .1 .1376
Mg       0      0    .5  .9 .1376
Ca       0      0    .5  .1 .1376
C        0      0 .2516      .079
O    .2408 -.0431 .2404     .1126
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1292 K
_database_code_amcsd 0003613
4.8035 4.8035 16.1468 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .878 .1483
Mg       0      0     0 .122 .1483
Mg       0      0    .5 .878 .1483
Ca       0      0    .5 .122 .1483
C        0      0 .2564       .104
O    .2365 -.0396 .2402      .1329
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1320 K
_database_code_amcsd 0003614
4.8055 4.8055 16.1791 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .872 .1317
Mg       0      0     0 .128 .1317
Mg       0      0    .5 .872 .1317
Ca       0      0    .5 .128 .1317
C        0      0 .2509       .071
O    .2408 -.0407 .2408      .1114
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1346 K
_database_code_amcsd 0003615
4.8111 4.8111 16.2511 90 90 120 R-3
atom     x      y     z occ  Uiso
Ca       0      0     0 .83 .1387
Mg       0      0     0 .17 .1387
Mg       0      0    .5 .83 .1387
Ca       0      0    .5 .17 .1387
C        0      0 .2554      .128
O    .2385 -.0344 .2410     .1386
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1362 K
_database_code_amcsd 0003616
4.8084 4.8084 16.2802 90 90 120 R-3
atom     x      y     z  occ Uiso
Ca       0      0     0 .865 .137
Mg       0      0     0 .135 .137
Mg       0      0    .5 .865 .137
Ca       0      0    .5 .135 .137
C        0      0 .2503      .112
O    .2457 -.0357 .2394      .109
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1394 K
_database_code_amcsd 0003617
4.8090 4.8090 16.2621 90 90 120 R-3
atom     x      y     z  occ Uiso
Ca       0      0     0 .832 .102
Mg       0      0     0 .168 .102
Mg       0      0    .5 .832 .102
Ca       0      0    .5 .168 .102
C        0      0 .2355      .121
O    .2407 -.0350 .2431      .102
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1400 K
_database_code_amcsd 0003618
4.8089 4.8089 16.2901 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .772 .1204
Mg       0      0     0 .228 .1204
Mg       0      0    .5 .772 .1204
Ca       0      0    .5 .228 .1204
C        0      0 .2418       .207
O    .2533 -.0347 .2439      .1618
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1443 K
_database_code_amcsd 0003619
4.8081 4.8081 16.2756 90 90 120 R-3
atom     x      y     z  occ  Uiso
Ca       0      0     0 .613  .179
Mg       0      0     0 .387  .179
Mg       0      0    .5 .613  .179
Ca       0      0    .5 .387  .179
C        0      0 .2394       .198
O    .2424 -.0483 .2463      .1630
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Dolomite
Download hom/dolomite.pdf
Antao S M, Mulder W H, Hassan I, Crichton W A, Parise J B
Download am/vol89/AM89_1142.pdf
American Mineralogist 89 (2004) 1142-1147
Cation disorder in dolomite, CaMg(CO3)2, and its influence on the
aragonite+magnesite - dolomite reaction boundary
Sample: P = 3 GPa, T = 1466 K
_database_code_amcsd 0003620
4.8072 4.8072 16.3354 90 90 120 R-3
atom     x      y     z  occ Uiso
Ca       0      0     0 .562 .278
Mg       0      0     0 .438 .278
Mg       0      0    .5 .562 .278
Ca       0      0    .5 .438 .278
C        0      0  .246      .374
O    .2384 -.0290 .2482      .246
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
CaSO4
 
Crichton W A, Parise J B, Antao S M, Grzechnik A
Download am/vol90/AM90_22.pdf
American Mineralogist 90 (2005) 22-27
Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4
at high pressure and temperature
Sample: P = 11.8 GPa
_database_code_amcsd 0003661
6.3769 6.6439 6.1667 90 102.220 90 P2_1/n
atom     x     y     z Uiso
Ca   .2685 .1592 .0981 .010
S    .3036 .1664 .6278 .010
O1   .2488 .0003 .4401 .025
O2   .3573 .3480 .4915 .025
O3   .4745 .1197 .7932 .025
O4   .1192 .2202 .7110 .025
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
CaSO4
 
Crichton W A, Parise J B, Antao S M, Grzechnik A
Download am/vol90/AM90_22.pdf
American Mineralogist 90 (2005) 22-27
Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4
at high pressure and temperature
Sample: P = 21 GPa, T = 1450 K
_database_code_amcsd 0003662
6.3365 7.5347 4.9532 90 90 90 Pbnm
atom     x     y     z  Uiso
Ca   .1696 .1812   .25 .0298
S    .8166 .5606   .25 .0452
O1   .5675 .8898   .25 .0334
O2   .5341 .2141   .25 .0334
O3   .3193 .4287 .9823 .0334
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 640 K, P = 6 GPa during heating
_database_code_amcsd 0003892
8.32016 8.32016 8.32016 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .094 .0062
FeT   .125  .125  .125  .906 .0062
MgO     .5    .5    .5  .453 .0010
FeO     .5    .5    .5  .547 .0010
O    .2577 .2577 .2577       .0039
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 740 K, P = 6 GPa during heating
_database_code_amcsd 0003893
8.32711 8.32711 8.32711 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .083 .0082
FeT   .125  .125  .125  .917 .0082
MgO     .5    .5    .5 .4585 .0020
FeO     .5    .5    .5 .5415 .0020
O    .2578 .2578 .2578       .0039
Download AMC data (View Text File)
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 885 K, P = 6 GPa during heating
_database_code_amcsd 0003894
8.33588 8.33588 8.33588 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .082 .0099
FeT   .125  .125  .125  .918 .0099
MgO     .5    .5    .5  .459 .0044
FeO     .5    .5    .5  .541 .0044
O    .2573 .2573 .2573       .0078
Download AMC data (View Text File)
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1020 K, P = 6 GPa during heating
_database_code_amcsd 0003895
8.34613 8.34613 8.34613 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .100 .0103
FeT   .125  .125  .125  .900 .0103
MgO     .5    .5    .5  .450 .0073
FeO     .5    .5    .5  .550 .0073
O    .2570 .2570 .2570       .0097
Download AMC data (View Text File)
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1150 K, P = 6 GPa during heating
_database_code_amcsd 0003896
8.35490 8.35490 8.35490 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .123 .0111
FeT   .125  .125  .125  .877 .0111
MgO     .5    .5    .5 .4385 .0090
FeO     .5    .5    .5 .5615 .0090
O    .2569 .2569 .2569       .0110
Download AMC data (View Text File)
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 970 K, P = 6 GPa during cooling
_database_code_amcsd 0003897
8.34531 8.34531 8.34531 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .109 .0096
FeT   .125  .125  .125  .891 .0096
MgO     .5    .5    .5 .4455 .0069
FeO     .5    .5    .5 .5545 .0069
O    .2575 .2575 .2575       .0084
Download AMC data (View Text File)
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Magnesioferrite
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Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 860 K, P = 6 GPa during cooling
_database_code_amcsd 0003898
8.33630 8.33630 8.33630 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .082 .0089
FeT   .125  .125  .125 .918 .0089
MgO     .5    .5    .5 .459 .0048
FeO     .5    .5    .5 .541 .0048
O    .2576 .2576 .2576      .0066
Download AMC data (View Text File)
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Magnesioferrite
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Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 700 K, P = 6 GPa during cooling
_database_code_amcsd 0003899
8.32646 8.32646 8.32646 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .080 .0071
FeT   .125  .125  .125 .920 .0071
MgO     .5    .5    .5 .460 .0029
FeO     .5    .5    .5 .540 .0029
O    .2576 .2576 .2576      .0045
Download AMC data (View Text File)
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Magnesioferrite
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Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 675 K, P = 5 GPa during heating
_database_code_amcsd 0003900
8.33637 8.33637 8.33637 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .093 .0071
FeT   .125  .125  .125  .907 .0071
MgO     .5    .5    .5 .4535 .0034
FeO     .5    .5    .5 .5465 .0034
O    .2562 .2562 .2562       .0062
Download AMC data (View Text File)
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Magnesioferrite
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Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 770 K, P = 5 GPa during heating
_database_code_amcsd 0003901
8.34432 8.34432 8.34432 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .088 .0069
FeT   .125  .125  .125  .912 .0069
MgO     .5    .5    .5  .456 .0034
FeO     .5    .5    .5  .544 .0034
O    .2569 .2569 .2569       .0057
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 920 K, P = 5 GPa during heating
_database_code_amcsd 0003902
8.35460 8.35460 8.35460 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .090 .0088
FeT   .125  .125  .125  .910 .0088
MgO     .5    .5    .5  .455 .0058
FeO     .5    .5    .5  .545 .0058
O    .2567 .2567 .2567       .0081
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1070 K, P = 5 GPa during heating
_database_code_amcsd 0003903
8.36537 8.36537 8.36537 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .118 .0112
FeT   .125  .125  .125  .882 .0112
MgO     .5    .5    .5  .441 .0080
FeO     .5    .5    .5  .559 .0080
O    .2561 .2561 .2561       .0110
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1130 K, P = 5 GPa during heating
_database_code_amcsd 0003904
8.37304 8.37304 8.37304 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .143 .0114
FeT   .125  .125  .125  .857 .0114
MgO     .5    .5    .5 .4285 .0091
FeO     .5    .5    .5 .5715 .0091
O    .2559 .2559 .2559       .0147
Download AMC data (View Text File)
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1010 K, P = 5 GPa during cooling
_database_code_amcsd 0003905
8.37303 8.37303 8.37303 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .126 .0148
FeT   .125  .125  .125 .874 .0148
MgO     .5    .5    .5 .437 .0074
FeO     .5    .5    .5 .563 .0074
O    .2565 .2565 .2565      .0116
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 870 K, P = 5 GPa during cooling
_database_code_amcsd 0003906
8.35489 8.35489 8.35489 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .087 .0125
FeT   .125  .125  .125  .913 .0125
MgO     .5    .5    .5 .4565 .0020
FeO     .5    .5    .5 .5435 .0020
O    .2564 .2564 .2564       .0053
Download AMC data (View Text File)
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 620 K, P = 5 GPa during cooling
_database_code_amcsd 0003907
8.33319 8.33319 8.33319 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .092 .0062
FeT   .125  .125  .125 .908 .0062
MgO     .5    .5    .5 .454 .0001
FeO     .5    .5    .5 .546 .0001
O    .2574 .2574 .2574      .0023
Download AMC data (View Text File)
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 730 K, P = 3 GPa during heating
_database_code_amcsd 0003908
8.36741 8.36741 8.36741 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .116 .0049
FeT   .125  .125  .125 .884 .0049
MgO     .5    .5    .5 .442 .0024
FeO     .5    .5    .5 .558 .0024
O    .2566 .2566 .2566      .0045
Download AMC data (View Text File)
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Magnesioferrite
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Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 815 K, P = 3 GPa during heating
_database_code_amcsd 0003909
8.37647 8.37647 8.37647 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .117 .0056
FeT   .125  .125  .125  .883 .0056
MgO     .5    .5    .5 .4415 .0031
FeO     .5    .5    .5 .5585 .0031
O    .2565 .2565 .2565       .0059
Download AMC data (View Text File)
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 960 K, P = 3 GPa during heating
_database_code_amcsd 0003910
8.38915 8.38915 8.38915 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .120 .0093
FeT   .125  .125  .125 .880 .0093
MgO     .5    .5    .5 .440 .0061
FeO     .5    .5    .5 .560 .0061
O    .2559 .2559 .2559      .0089
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1045 K, P = 3 GPa during heating
_database_code_amcsd 0003911
8.40123 8.40123 8.40123 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .156 .0107
FeT   .125  .125  .125 .844 .0107
MgO     .5    .5    .5 .422 .0096
FeO     .5    .5    .5 .578 .0096
O    .2557 .2557 .2557      .0126
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1090 K, P = 3 GPa during heating
_database_code_amcsd 0003912
8.41012 8.41012 8.41012 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .193 .0119
FeT   .125  .125  .125  .807 .0119
MgO     .5    .5    .5 .4035 .0114
FeO     .5    .5    .5 .5965 .0114
O    .2562 .2562 .2562       .0163
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1110 K, P = 3 GPa during heating
_database_code_amcsd 0003913
8.41455 8.41455 8.41455 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .206 .0106
FeT   .125  .125  .125 .794 .0106
MgO     .5    .5    .5 .397 .0110
FeO     .5    .5    .5 .603 .0110
O    .2558 .2558 .2558      .0158
Download AMC data (View Text File)
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Magnesioferrite
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Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1220 K, P = 3 GPa during heating
_database_code_amcsd 0003914
8.42331 8.42331 8.42331 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .236 .0094
FeT   .125  .125  .125 .764 .0094
MgO     .5    .5    .5 .382 .0133
FeO     .5    .5    .5 .618 .0133
O    .2552 .2552 .2552      .0163
Download AMC data (View Text File)
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Magnesioferrite
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Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1310 K, P = 3 GPa during heating
_database_code_amcsd 0003915
8.43440 8.43440 8.43440 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .258 .0099
FeT   .125  .125  .125 .742 .0099
MgO     .5    .5    .5 .371 .0162
FeO     .5    .5    .5 .629 .0162
O    .2555 .2555 .2555      .0215
Download AMC data (View Text File)
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Magnesioferrite
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Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1430 K, P = 3 GPa during heating
_database_code_amcsd 0003916
8.44786 8.44786 8.44786 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .309 .0115
FeT   .125  .125  .125  .691 .0115
MgO     .5    .5    .5 .3455 .0188
FeO     .5    .5    .5 .6545 .0188
O    .2551 .2551 .2551       .0272
Download AMC data (View Text File)
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1320 K, P = 3 GPa during cooling
_database_code_amcsd 0003917
8.44044 8.44044 8.44044 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .313 .0117
FeT   .125  .125  .125  .687 .0117
MgO     .5    .5    .5 .3435 .0163
FeO     .5    .5    .5 .6565 .0163
O    .2555 .2555 .2555       .0317
Download AMC data (View Text File)
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Magnesioferrite
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Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1210 K, P = 3 GPa during cooling
_database_code_amcsd 0003918
8.43331 8.43331 8.43331 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .256 .0163
FeT   .125  .125  .125 .744 .0163
MgO     .5    .5    .5 .372 .0155
FeO     .5    .5    .5 .628 .0155
O    .2554 .2554 .2554      .0423
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1130 K, P = 3 GPa during cooling
_database_code_amcsd 0003919
8.42484 8.42484 8.42484 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .259 .0064
FeT   .125  .125  .125  .741 .0064
MgO     .5    .5    .5 .3705 .0137
FeO     .5    .5    .5 .6295 .0137
O    .2566 .2566 .2566       .0291
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1070 K, P = 3 GPa during cooling
_database_code_amcsd 0003920
8.41798 8.41798 8.41798 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .223 .0057
FeT   .125  .125  .125  .777 .0057
MgO     .5    .5    .5 .3885 .0104
FeO     .5    .5    .5 .6115 .0104
O    .2573 .2573 .2573       .0207
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 1030 K, P = 3 GPa during cooling
_database_code_amcsd 0003921
8.41033 8.41033 8.41033 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .202 .0038
FeT   .125  .125  .125 .798 .0038
MgO     .5    .5    .5 .399 .0072
FeO     .5    .5    .5 .601 .0072
O    .2576 .2576 .2576      .0095
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 890 K, P = 3 GPa during cooling
_database_code_amcsd 0003922
8.39887 8.39887 8.39887 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z   occ  Uiso
MgT   .125  .125  .125  .191 .0023
FeT   .125  .125  .125  .809 .0023
MgO     .5    .5    .5 .4045 .0064
FeO     .5    .5    .5 .5955 .0064
O    .2565 .2565 .2565       .0090
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Magnesioferrite
Download hom/magnesioferrite.pdf
Antao S M, Hassan I, Crichton W A, Parise J B
Download am/vol90/AM90_1500.pdf
American Mineralogist 90 (2005) 1500-1505
Effects of high pressure and high temperature on cation ordering in
magnesioferrite, MgFe2O4, using in situ synchrotron X-ray powder
diffraction up to 1430 K and 6 GPa
Sample: T = 560 K, P = 3 GPa during cooling
_database_code_amcsd 0003923
8.38636 8.38636 8.38636 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ  Uiso
MgT   .125  .125  .125 .186 .0023
FeT   .125  .125  .125 .814 .0023
MgO     .5    .5    .5 .407 .0041
FeO     .5    .5    .5 .593 .0041
O    .2564 .2564 .2564      .0060
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Neighborite
Download hom/neighborite.pdf
Martin C D, Crichton W A, Liu H, Prakapenka V, Chen J, Parise J B
Download am/vol91/AM91_1703.pdf
American Mineralogist 91 (2006) 1703-1706
Rietveld structure refinement of perovskite and post-perovskite phases of
NaMgF3 (neighborite) at high pressures
Locality: synthetic
Sample: (a), P = 27 GPa
_database_code_amcsd 0004239
4.8904 5.2022 7.1403 90 90 90 Pbnm
atom     x     y     z
Na   .9771 .0802   .25
Mg       0    .5     0
F1   .1019 .4697   .25
F2   .6750 .3110 .0619
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NaMgF3
 
Martin C D, Crichton W A, Liu H, Prakapenka V, Chen J, Parise J B
Download am/vol91/AM91_1703.pdf
American Mineralogist 91 (2006) 1703-1706
Rietveld structure refinement of perovskite and post-perovskite phases of
NaMgF3 (neighborite) at high pressures
Locality: synthetic
Sample: (b), P = 54 GPa
_database_code_amcsd 0004240
2.7145 8.393 6.8512 90 90 90 Cmcm
atom  x     y     z
Na    0 .2567   .25
Mg    0     0     0
F1   .5 .4242   .25
F2   .5 .1402 .0676
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NaMgF3
 
Martin C D, Crichton W A, Liu H, Prakapenka V, Chen J, Parise J B
Download am/vol91/AM91_1703.pdf
American Mineralogist 91 (2006) 1703-1706
Rietveld structure refinement of perovskite and post-perovskite phases of
NaMgF3 (neighborite) at high pressures
Locality: synthetic
Sample: (c), P = 54 GPa
_database_code_amcsd 0004241
2.7164 8.381 6.8487 90 90 90 Cmcm
atom  x     y     z
Na    0 .2422   .25
Mg    0     0     0
F1   .5 .4433   .25
F2   .5 .1385 .0579
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NaMgF3
 
Martin C D, Crichton W A, Liu H, Prakapenka V, Chen J, Parise J B
Download am/vol91/AM91_1703.pdf
American Mineralogist 91 (2006) 1703-1706
Rietveld structure refinement of perovskite and post-perovskite phases of
NaMgF3 (neighborite) at high pressures
Locality: synthetic
Sample: (d), P = 54 GPa
_database_code_amcsd 0004242
2.7143 8.393 6.846 90 90 90 Cmc2_1
atom x     y     z
Na   0 .2531 .0036
Mg   0 .0129 .2556
F1   0 .9251     0
F2   0 .6286 .1551
F3   0 .6554 .7902
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Akermanite
Download hom/akermanite.pdf
Merlini M, Gemmi M, Hanfland M, Crichton W
Download am/vol94/AM94_704.pdf
American Mineralogist 94 (2009) 704-709
High-pressure behavior of akermanite and gehlenite and phase stability
of the normal structures in melelites
Note: P = 5 GPa
Locality: synthetic
_database_code_amcsd 0004933
7.740 7.740 4.932 90 90 90 P-42_1m
atom     x     y     z
Mg       0     0     0
Ca   .3343 .1657 .5065
Si   .1416 .3584  .937
O1       0    .5 -.195
O2   .1438 .3562  .260
O3   .0803 .1843  .782
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Akermanite
Download hom/akermanite.pdf
Merlini M, Gemmi M, Hanfland M, Crichton W
Download am/vol94/AM94_704.pdf
American Mineralogist 94 (2009) 704-709
High-pressure behavior of akermanite and gehlenite and phase stability
of the normal structures in melelites
Note: P = 15 GPa
Locality: synthetic
_database_code_amcsd 0004934
7.570 7.570 4.781 90 90 90 P-42_1m
atom     x     y     z
Mg       0     0     0
Ca   .3371 .1629 .5042
Si   .1430 .3570 .9392
O1       0    .5 -.198
O2   .1421 .3579  .268
O3   .0807 .1841  .774
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Akermanite
Download hom/akermanite.pdf
Merlini M, Gemmi M, Hanfland M, Crichton W
Download am/vol94/AM94_704.pdf
American Mineralogist 94 (2009) 704-709
High-pressure behavior of akermanite and gehlenite and phase stability
of the normal structures in melelites
Note: P = 15.7 GPa
Locality: synthetic
_database_code_amcsd 0004935
8.82 7.34 9.13 90 115.1 90 P2_1/n
atom     x     y     z
Mg   .8107 .0997 .0926
Si1  .8648 .4512 .2150
Si2  .9575 .7554 .0731
Ca1  .4593 .2794 .0294
Ca2  .3028 .5638 .2121
O1   .9975 .5618 .1593
O2   .8801 .5221 .3791
O3    .698 .4728  .041
O4   .0049 .8800 .2257
O5   .1263 .8208 .0662
O6   .9530 .2625 .2856
O7    .783 .7583 -.097
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Benitoite
Download hom/benitoite.pdf
Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V
 
American Mineralogist 97 (2012) 1749-1763
Second-order P6c2-P31c transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi3O9, at high pressure
Note: P = 0.0001 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019506
6.6430 6.6430 9.7660 90 90 120 P-6c2
atom     x     y     z  Uiso
Ba     2/3   1/3     0 .0074
Ti     1/3   2/3     0 .0032
Si   .0705 .7817   .25 .0014
O1    .809  .745   .25 .0024
O2   .0862 .6578 .3877 .0039
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Benitoite
Download hom/benitoite.pdf
Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V
 
American Mineralogist 97 (2012) 1749-1763
Second-order P6c2-P31c transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi3O9, at high pressure
Note: P = 1.12 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019507
6.6094 6.6094 9.7239 90 90 120 P-6c2
atom     x     y     z  Uiso
Ba     2/3   1/3     0 .0164
Ti     1/3   2/3     0 .0114
Si   .0707 .7821   .25 .0094
O1    .810  .746   .25  .010
O2   .0861 .6555 .3878 .0118
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Benitoite
Download hom/benitoite.pdf
Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V
 
American Mineralogist 97 (2012) 1749-1763
Second-order P6c2-P31c transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi3O9, at high pressure
Note: P = 2.14 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019508
6.6031 6.6031 9.710 90 90 120 P-6c2
atom     x     y     z  Uiso
Ba     2/3   1/3     0 .0090
Ti     1/3   2/3     0 .0040
Si   .0698 .7814   .25 .0022
O1    .809  .747   .25  .002
O2   .0867 .6568 .3881 .0047
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Benitoite
Download hom/benitoite.pdf
Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V
 
American Mineralogist 97 (2012) 1749-1763
Second-order P6c2-P31c transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi3O9, at high pressure
Note: P = 3.56 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019509
6.5689 6.5689 9.6804 90 90 120 P-6c2
atom     x     y     z  Uiso
Ba     2/3   1/3     0 .0087
Ti     1/3   2/3     0 .0024
Si   .0687 .7803   .25 .0015
O1    .808  .743   .25  .002
O2   .0851 .6533 .3874 .0031
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Benitoite
Download hom/benitoite.pdf
Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V
 
American Mineralogist 97 (2012) 1749-1763
Second-order P6c2-P31c transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi3O9, at high pressure
Note: P = 4.01 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019510
6.5605 6.5605 9.6574 90 90 120 P-6c2
atom     x     y     z  Uiso
Ba     2/3   1/3     0 .0079
Ti     1/3   2/3     0  .002
Si   .0688 .7806   .25 .0004
O1    .812  .745   .25  .001
O2    .087  .653 .3877  .002
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Benitoite
Download hom/benitoite.pdf
Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V
 
American Mineralogist 97 (2012) 1749-1763
Second-order P6c2-P31c transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi3O9, at high pressure
Note: P = 4.28 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019511
6.5518 6.5518 9.6503 90 90 120 P-6c2
atom     x     y     z  Uiso
Ba     2/3   1/3     0 .0086
Ti     1/3   2/3     0  .002
Si   .0687 .7813   .25 .0018
O1    .811  .745   .25  .001
O2    .086  .653 .3882  .001
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Benitoite
Download hom/benitoite.pdf
Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V
 
American Mineralogist 97 (2012) 1749-1763
Second-order P6c2-P31c transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi3O9, at high pressure
Note: P = 4.75 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019512
11.3382 11.3382 9.6584 90 90 120 P31c
atom    x     y     z   Uiso
Ba1     0     0     0   .010
Ba2   2/3   1/3  .026   .009
Ba3   1/3   2/3  .027 .00981
Ti   .333  .999 .0181   .005
Si1  .717  .881 .2631   .005
Si2  .170  .787  .770   .002
Si3  .497  .949  .271   .003
O11  .044  .817  .774   .003
O12  .625  .106  .266   .006
O13  .563  .851  .260   .010
O21  .758  .835  .122   .007
O22  .415  .160  .133   .005
O23  .402  .911  .137   .003
O21m .821  .749  .897   .005
O22m .262  .836  .907   .008
O23m .500  .086  .913   .004
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Benitoite
Download hom/benitoite.pdf
Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V
 
American Mineralogist 97 (2012) 1749-1763
Second-order P6c2-P31c transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi3O9, at high pressure
Note: P = 5.29 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019513
11.3177 11.3177 9.6293 90 90 120 P31c
atom     x     y     z  Uiso
Ba1      0     0     0 .0043
Ba2    2/3   1/3 .0370 .0094
Ba3    1/3   2/3 .0375 .0092
Ti   .3332 .9993 .0265 .0040
Si1  .7168 .8803 .2673 .0052
Si2  .1713 .7885 .7783 .0006
Si3  .4980 .9501 .2805 .0013
O11  .0428 .8168 .7847  .003
O12  .6213 .1059 .2736  .011
O13  .5594 .8473 .2660  .003
O21  .7601 .8404 .1253  .007
O22  .4097 .1584 .1370  .004
O23  .3969 .9099 .1456  .003
O21m .8198 .7478 .9018  .004
O22m .2592 .8346 .9175  .011
O23m .5037 .0875 .9240  .002
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Benitoite
Download hom/benitoite.pdf
Hejny C, Miletich R, Jasser A, Schouwink P, Crichton W, Kahlenberg V
 
American Mineralogist 97 (2012) 1749-1763
Second-order P6c2-P31c transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi3O9, at high pressure
Note: P = 6.14 GPa
Locality: San Benito, California, USA
_database_code_amcsd 0019514
11.2984 11.2984 9.6051 90 90 120 P31c
atom     x     y     z  Uiso
Ba1      0     0     0 .0081
Ba2    2/3   1/3 .0460 .0147
Ba3    1/3   2/3 .0463 .0141
Ti   .3326 .9989 .0321 .0068
Si1  .7166 .8800 .2702 .0075
Si2  .1718 .7883 .7845 .0065
Si3  .4969 .9508 .2862 .0084
O11  .0429 .8151 .7919  .004
O12  .6209 .1054 .2773  .019
O13  .5595 .8484 .2663  .013
O21  .7628 .8439 .1293  .017
O22  .4084 .1562 .1436  .006
O23  .3931 .9088 .1585  .009
O21m .8165 .7464 .9035  .009
O22m .2662 .8369 .9189  .012
O23m .5044 .0890 .9331  .008
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Sulphur
Download hom/sulphur.pdf
Crichton W A, Vaughan G B M, Mezouar M
 
Zeitschrift fur Kristallographie 216 (2001) 417-419
In situ structure solution of helical sulphur at 3 GPa and 400 deg C
Locality: synthetic
P = 3 GPa, T = 400 C
_database_code_amcsd 0011091
7.0897 7.0897 4.30238 90 90 120 P3_221
atom     x     y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
S1   .7727 .3067 .6105   .061   .108  .0277   .054 -.0077 -.0177
S2   .8755     0   1/6   .074   .069   .033   .035 -.0032  -.006
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Mg(OH)F
 
Crichton W A, Parise J B, Muller H, Breger J, Marshall W G, Welch M D
 
Mineralogical Magazine 76 (2012) 25-36
Synthesis and structure of magnesium hydroxide fluoride, Mg(OH)F:
a topological intermediate between brucite- and rutile-type structures
Locality: Synthetic
_database_code_amcsd 0019002
10.1299 3.0723 4.676 90 90 90 Pnma
atom      x    y     z  Uiso
Mg    .1322  .75 .5109 .0023
O     .4517  .75 .7816 .0013
H     .9247  .75 .9160 .0699
F     .2047  .25 .7473 .0061
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Zn(OH)F
 
Crichton W A, Parise J B, Muller H, Breger J, Marshall W G, Welch M D
 
Mineralogical Magazine 76 (2012) 25-36
Synthesis and structure of magnesium hydroxide fluoride, Mg(OH)F:
a topological intermediate between brucite- and rutile-type structures
Note: transformed from Serier et al (2007)
Locality: Synthetic
_database_code_amcsd 0019003
10.2280 3.1125 4.7165 90 90 90 Pnma
atom      x    y     z
Zn   .13816  .75 .5313
O      .449 .750  .787
H     .9394  .75 .9029
F      .204  .25  .774
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Stottite
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Kleppe A K, Welch M D, Crichton W A, Jephcoat A P
 
Mineralogical Magazine 76 (2012) 949-962
Phase transitions in hydroxide perovskites: a Raman spectroscopic study
of stottite, FeGe(OH)6, to 21 GPa
Locality: Tsumeb mine, Nambia
_database_code_amcsd 0019858
7.5520 7.5520 7.4694 90 90 90 *P4_2/n
.25 .25 .25
atom     x      y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ge      .5      0    .5 .0067  .0065  .0069  .0068  .0000 -.0001 -.0001
Fe      .5      0     0 .0078  .0078  .0074  .0081  .0001 -.0001  .0002
OH1  .2670  .0552 .5825 .0121   .008   .013   .015   .001  -.001   .001
OH2  .5708  .2317 .5638 .0119   .012   .008   .015   .000  -.002  -.002
OH3  .5637 -.0763 .7329 .0102   .012   .011   .008   .001  -.000  -.001
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Stottite
Download hom/stottite.pdf
Kleppe A K, Welch M D, Crichton W A, Jephcoat A P
 
Mineralogical Magazine 76 (2012) 949-962
Phase transitions in hydroxide perovskites: a Raman spectroscopic study
of stottite, FeGe(OH)6, to 21 GPa
Note: this is the preferred structure
Locality: Tsumeb mine, Nambia
_database_code_amcsd 0019859
7.5509 7.4695 7.5531 90 90.005 90 P2/n
atom      x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ge1       0    .5     0 .0068  .0064  .0070  .0069  .0002  .0002  .0002
Ge2      .5     0     0 .0066  .0065  .0068  .0064 -.0001  .0004  .0002
Fe1       0     0     0 .0078  .0076  .0079  .0080  .0000  .0001 -.0003
Fe2      .5    .5     0 .0078  .0075  .0077  .0081  .0002  .0000  .0003
OH1   .2675 .5826 .5548 .0122   .009   .014   .014  -.001   .001   .001
OH2   .5553 .0826 .2330 .0126   .014   .014   .009  -.002  -.001   .001
OH3  -.4290 .5639 .7316 .0120   .012   .015   .009  -.002   .000  -.002
OH4  -.2689 .0640 .9290 .0120   .009   .014   .013  -.003   .000   .002
OH5  -.5639 .2672 .5762 .0100  .0121   .007   .011   .000   .000   .001
OH6   .5765 .7672 .0634 .0100   .008   .012   .008   .001   .001   .011
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Fe4O5
 
Guignard J, Crichton W A
 
Mineralogical Magazine 78 (2014) 361-371
Synthesis and recovery of bulk Fe4O5 from magnetite, Fe3O4. A member of a self-
similar series of structures for the lower mantle and transition zone
Locality: Synthetic
_database_code_amcsd 0020436
2.8964 9.8225 12.5808 90 90 90 Cmcm
atom x     y     z  Uiso
Fe1  0     0     0  .017
Fe2  0 .2657 .1160  .024
Fe3  0 .5075   .25  .030
O1   0 .1764   .25 -.024
O2   0 .3540 .5374  .003
O3   0 .0894 .6423 -.014
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Phosphorus
 
Crichton W A, Mezouar M, Monaco G, Falconi S
 
Powder Diffraction 18 (2003) 155-158
Phosphorus: new in situ powder data from large-volume apparatus
Locality: synthetic
Sample: at P = 1.2 GPa and T = 1100 K
_database_code_amcsd 0015324
3.3199 10.3678 4.3154 90 90 90 Cmca
atom  x      y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
P    .5 .10437 .9179  .0481  .0401  .0773      0      0  -.059
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Total number of retrieved datasets: 80
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