American Mineralogist Crystal Structure Database

40 matching records for this search.

Gillespite
Download hom/gillespite.pdf
Miletich R, Allan D R, Angel R J
Download am/vol82/AM82_697.pdf
American Mineralogist 82 (1997) 697-707
The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in
the gillespite-type ABSi4O10 series
BaCrSi4O10
_database_code_amcsd 0001911
7.5314 7.5314 16.0518 90 90 90 *P4/ncc
.25 -.25 0
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ba      .25    .75      0 .00651 .00651 .00117       0       0       0
Cr      .25    .25 .09181 .00419 .00419 .00170       0       0       0
Si   .51961 .93512 .15441 .00491 .00493 .00112  .00032  .00007 -.00008
O1   .47275 .97275    .25 .01530 .01530 .00126 -.00202  .00140 -.00140
O2   .72301 .99639 .13722 .00444 .00951 .00203 -.00074 -.00007  .00067
O3   .39096 .02503 .08973 .00701 .00544 .00255  .00122 -.00151 -.00066
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Gillespite
Download hom/gillespite.pdf
Miletich R, Allan D R, Angel R J
Download am/vol82/AM82_697.pdf
American Mineralogist 82 (1997) 697-707
The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in
the gillespite-type ABSi4O10 series
SrCrSi4O10
_database_code_amcsd 0001912
7.4562 7.4562 15.5414 90 90 90 *P4/ncc
.25 -.25 0
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Sr      .25    .75      0 .00518 .00518 .00128       0       0       0
Cr      .25    .25 .08564 .00368 .00368 .00164       0       0       0
Si   .50962 .92707 .15094 .00360 .00428 .00124  .00001  .00010 -.00002
O1   .46361 .96361    .25 .01102 .01102 .00173 -.00131  .00117 -.00117
O2   .71284 .99735 .13192 .00434 .00842 .00186 -.00094 -.00026  .00062
O3   .37015 .01058 .08572 .00460 .00385 .00252  .00130 -.00114  .00051
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Gillespite
Download hom/gillespite.pdf
Miletich R, Allan D R, Angel R J
Download am/vol82/AM82_697.pdf
American Mineralogist 82 (1997) 697-707
The synthetic Cr2+ silicates BaCrSi4O10 and SrCrSi4O10: The missing links in
the gillespite-type ABSi4O10 series
CaCrSi4O10
_database_code_amcsd 0001913
7.3772 7.3772 15.1231 90 90 90 *P4/ncc
.25 -.25 0
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca      .25    .75      0 .00517 .00517 .00246       0       0       0
Cr      .25    .25 .07914 .00392 .00392 .00276       0       0       0
Si   .50303 .92233 .14768 .00430 .00423 .00248 -.00005 -.00001 -.00018
O1   .45734 .95734    .25 .01147 .01147 .00248 -.00089  .00078 -.00078
O2   .70527 .99877 .12658 .00387 .00863 .00364 -.00095  .00016 -.00058
O3   .35742 .00147 .08218 .00494 .00482 .00336  .00059 -.00012  .00050
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KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Sample: P = 5.5 GPa
_database_code_amcsd 0004363
6.1443 5.2974 4.2133 95.109 100.743 108.934 P-1
atom     x     y      z
K    .2992 .1343 .29058
H    .0659 .6921  .5524
C    .2300 .5737  .9057
O1   .2073 .7774  .7471
O2   .1054 .3326  .7682
O3   .3693 .6405  .1718
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KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Note: Kalicinite-type structure
Sample: P = 0.00 GPa
_database_code_amcsd 0004364
15.195 5.6298 3.7088 90 104.534 90 P2_1/a
atom     x    y    z
K    .1681 .030 .302
D    .0149 .694 .550
C    .1225 .520 .860
O1   .1945 .539 .100
O2   .0785 .722 .729
O3   .0835 .323 .728
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KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Note: Kalicinite-type structure
Sample: P = 0.30 GPa
_database_code_amcsd 0004365
15.097 5.6144 3.6932 90 104.110 90 P2_1/a
atom     x    y    z
K    .1661 .024 .304
D    .0139 .696 .546
C    .1207 .525 .862
O1   .1960 .537 .106
O2   .0768 .726 .728
O3   .0850 .321 .728
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KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Note: Kalicinite-type structure
Sample: P = 0.74 GPa
_database_code_amcsd 0004366
14.945 5.588 3.6691 90 103.538 90 P2_1/a
atom     x    y    z
K    .1673 .021 .300
D    .0101 .694 .555
C    .1218 .530 .870
O1   .1953 .543 .111
O2   .0743 .718 .722
O3   .0842 .323 .732
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KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Note: Kalicinite-type structure
Sample: P = 1.17 GPa
_database_code_amcsd 0004367
14.803 5.5641 3.6509 90 103.021 90 P2_1/a
atom     x    y    z
K    .1656 .024 .308
D    .0110 .700 .548
C    .1194 .536 .872
O1   .1952 .540 .110
O2   .0747 .723 .725
O3   .0841 .330 .726
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View JMOL 3-D Structure (permalink)
 
KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Note: Kalicinite-type structure
Sample: P = 1.67 GPa
_database_code_amcsd 0004368
14.663 5.5384 3.6323 90 102.527 90 P2_1/a
atom     x    y    z
K    .1664 .027 .309
D    .0132 .701 .545
C    .1181 .534 .865
O1   .1941 .547 .113
O2   .0726 .725 .725
O3   .0855 .328 .739
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View JMOL 3-D Structure (permalink)
 
KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Note: Kalicinite-type structure
Sample: P = 2.10 GPa
_database_code_amcsd 0004369
14.545 5.5216 3.6211 90 102.132 90 P2_1/a
atom     x    y    z
K    .1665 .031 .303
D    .0109 .696 .552
C    .1183 .532 .873
O1   .1926 .549 .110
O2   .0741 .730 .736
O3   .0821 .326 .750
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View JMOL 3-D Structure (permalink)
 
KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Note: Kalicinite-type structure
Sample: P = 2.50 GPa
_database_code_amcsd 0004370
14.419 5.5011 3.6093 90 101.731 90 P2_1/a
atom     x    y    z
K    .1617 .033 .298
D    .0120 .699 .541
C    .1183 .536 .878
O1   .1954 .554 .118
O2   .0719 .737 .746
O3   .0813 .327 .742
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View JMOL 3-D Structure (permalink)
 
KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Note: Kalicinite-type structure
Sample: P = 2.84 GPa
_database_code_amcsd 0004371
14.330 5.4868 3.6024 90 101.457 90 P2_1/a
atom     x     y    z
K    .1638  .031 .300
D    .0132 .7010 .543
C    .1170 .5357 .881
O1   .1940 .5516 .115
O2   .0724 .7360 .740
O3   .0813 .3287 .750
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View JMOL 3-D Structure (permalink)
 
KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Sample: P = 3.45 GPa
_database_code_amcsd 0004372
6.3043 5.3587 4.2501 95.132 101.113 109.326 P-1
atom     x     y     z
K     .302 .1326  .293
D    .0836 .7055  .541
C    .2329 .5738 .9117
O1   .2084 .7717 .7470
O2   .1110 .3341  .771
O3   .3731 .6425  .179
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View JMOL 3-D Structure (permalink)
 
KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Sample: P = 4.10 GPa
_database_code_amcsd 0004373
6.2435 5.3363 4.2448 95.216 100.935 109.167 P-1
atom     x     y     z
K     .301  .130  .290
D     .088  .703  .539
C    .2317 .5735 .9133
O1    .207  .774  .750
O2   .1102 .3314  .773
O3   .3742  .641  .181
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View JMOL 3-D Structure (permalink)
 
KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Sample: P = 4.77 GPa
_database_code_amcsd 0004374
6.1858 5.3147 4.2330 95.253 100.793 109.016 P-1
atom     x     y     z
K    .3044  .135  .300
D    .0821 .7063  .537
C    .2316 .5740 .9098
O1   .2082 .7732 .7452
O2   .1094 .3343 .7733
O3   .3723 .6392  .179
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View JMOL 3-D Structure (permalink)
 
KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Sample: P = 5.38 GPa
_database_code_amcsd 0004375
6.1393 5.2958 4.2228 95.297 100.665 108.892 P-1
atom     x     y    z
K     .300  .130 .288
D    .0887 .7071 .541
C    .2272  .572 .911
O1   .2063  .773 .747
O2   .1097  .333 .776
O3   .3757  .643 .179
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KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Sample: P = 6.02 GPa
_database_code_amcsd 0004376
6.0938 5.2765 4.2139 95.306 100.539 108.786 P-1
atom     x     y     z
K     .305  .134  .296
D    .0855 .7056  .539
C    .2322 .5739 .9090
O1   .2111 .7779  .748
O2   .1110 .3325  .776
O3   .3743 .6403  .179
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KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Sample: P = 6.57 GPa
_database_code_amcsd 0004377
6.0564 5.2610 4.2047 95.293 100.438 108.689 P-1
atom     x    y    z
K     .299 .129 .296
D     .084 .707 .532
C    .2309 .573 .908
O1   .2100 .775 .747
O2    .110 .332 .776
O3    .376 .640 .178
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KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Sample: P = 7.18 GPa
_database_code_amcsd 0004378
6.0237 5.2476 4.1958 95.292 100.348 108.578 P-1
atom     x    y    z
K     .306 .137 .295
D    .0849 .705 .538
C    .2317 .575 .911
O1    .208 .780 .742
O2    .111 .330 .778
O3    .376 .638 .176
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KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Sample: P = 7.61 GPa
_database_code_amcsd 0004379
5.9935 5.2346 4.1889 95.298 100.273 108.498 P-1
atom     x    y    z
K     .301 .132 .294
D     .086 .709 .533
C    .2332 .570 .909
O1    .204 .774 .747
O2    .113 .330 .768
O3    .376 .635 .180
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KHCO3
 
Allan D R, Marshall W G, Pulham C R
Download am/vol92/AM92_1018.pdf
American Mineralogist 92 (2007) 1018-1025
The high-pressure crystal structure of
potassium hydrogen carbonate (KHCO3)
Sample: P = 8.30 GPa
_database_code_amcsd 0004380
5.9577 5.2189 4.1792 95.306 100.155 108.412 P-1
atom     x     y     z
K     .299  .133  .289
D    .0860 .7070  .533
C    .2315 .5733 .9120
O1   .2040  .775  .749
O2   .1093 .3300  .773
O3   .3738 .6385  .175
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View JMOL 3-D Structure (permalink)
 
Microcline
Download hom/microcline.pdf
Allan D R, Angel R J
 
European Journal of Mineralogy 9 (1997) 263-275
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa
P = 0.0 GPa
_database_code_amcsd 0006649
8.5733 12.9375 7.2075 90.530 115.972 87.968 C-1
atom      x      y      z  occ Biso
KM    .2841 -.0071  .1367 .986 1.97
NaM   .2841 -.0071  .1367 .014 1.97
AlT1o .0102  .1881  .2180 .944 1.30
SiT1o .0102  .1881  .2180 .056 1.30
AlT1m .0088  .8182  .2315 .068 1.30
SiT1m .0088  .8182  .2315 .932 1.30
AlT2o .7105  .1206  .3405 .009 1.30
SiT2o .7105  .1206  .3405 .991 1.30
AlT2m .7069  .8864  .3497 .009 1.34
SiT2m .7069  .8864  .3497 .991 1.34
Oa1   .0017  .1406 -.0157      1.73
Oa2   .6396  .0050  .2859      1.51
Obo   .8211  .1499  .2205      1.96
Obm   .8324  .8558  .2380      2.08
Oco   .0347  .3214  .2530      1.78
Ocm   .0384  .6912  .2684      1.65
Odo   .1884  .1253  .4045      1.59
Odm   .1768  .8700  .4102      1.67
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Microcline
Download hom/microcline.pdf
Allan D R, Angel R J
 
European Journal of Mineralogy 9 (1997) 263-275
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa
P = 1.4 GPa
_database_code_amcsd 0006650
8.4812 12.930 7.1784 90.436 116.163 87.97 C-1
atom      x      y      z  occ Biso
KM    .2792 -.0049  .1372 .986 2.19
NaM   .2792 -.0049  .1372 .014 2.19
AlT1o .0060  .1886  .2176 .944 1.38
SiT1o .0060  .1886  .2176 .056 1.38
AlT1m .0062  .8202  .2306 .068 1.32
SiT1m .0062  .8202  .2306 .932 1.32
AlT2o .7061  .1205  .3395 .009 1.31
SiT2o .7061  .1205  .3395 .991 1.31
AlT2m .7021  .8861  .3479 .009 1.43
SiT2m .7021  .8861  .3479 .991 1.43
Oa1   .0023  .1410 -.0144      1.82
Oa2   .6294  .0086  .2862      1.71
Obo   .8165  .1475  .2175      1.62
Obm   .8260  .8611  .2333      2.48
Oco   .0298  .3194  .2537      1.63
Ocm   .0327  .6918  .2703      1.78
Odo   .1900  .1229  .4066      1.77
Odm   .1749  .8734  .4127      1.91
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Microcline
Download hom/microcline.pdf
Allan D R, Angel R J
 
European Journal of Mineralogy 9 (1997) 263-275
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa
P = 2.9 GPa
_database_code_amcsd 0006651
8.3722 12.899 7.1328 90.38 116.290 87.93 C-1
atom       x      y      z  occ Biso
KM     .2752 -.0063  .1366 .986 2.15
NaM    .2752 -.0063  .1366 .014 2.15
AlT1o  .0024  .1890  .2171 .944 1.32
SiT1o  .0024  .1890  .2171 .056 1.32
AlT1m  .0037  .8183  .2286 .068 1.40
SiT1m  .0037  .8183  .2286 .932 1.40
AlT2o  .7018  .1199  .3394 .009 1.27
SiT2o  .7018  .1199  .3394 .991 1.27
AlT2m  .6972  .8868  .3476 .009 1.38
SiT2m  .6972  .8868  .3476 .991 1.38
Oa1   -.0012  .1437 -.0145      1.63
Oa2    .6230  .0081  .2865      1.71
Obo    .8066  .1479  .2114      1.85
Obm    .8201  .8611  .2270      2.45
Oco    .0240  .3189  .2548      2.14
Ocm    .0289  .6932  .2731      1.68
Odo    .1856  .1234  .4065      2.00
Odm    .1758  .8742  .4122      1.83
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Microcline
Download hom/microcline.pdf
Allan D R, Angel R J
 
European Journal of Mineralogy 9 (1997) 263-275
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa
P = 4.4 GPa
_database_code_amcsd 0006652
8.276 12.878 7.0936 90.38 116.372 87.89 C-1
atom       x      y      z  occ Biso
KM     .2698 -.0058  .1387 .986 1.91
NaM    .2698 -.0058  .1387 .014 1.91
AlT1o -.0014  .1884  .2166 .944 1.31
SiT1o -.0014  .1884  .2166 .056 1.31
AlT1m -.0011  .8207  .2297 .068 1.44
SiT1m -.0011  .8207  .2297 .932 1.44
AlT2o  .6969  .1208  .3376 .009 1.42
SiT2o  .6969  .1208  .3376 .991 1.42
AlT2m  .6931  .8865  .3475 .009 1.48
SiT2m  .6931  .8865  .3475 .991 1.48
Oa1    .0002  .1454 -.0141      1.99
Oa2    .6164  .0087  .2887      2.03
Obo    .8014  .1445  .2038      1.81
Obm    .8124  .8590  .2180      2.15
Oco    .0182  .3182  .2592      2.20
Ocm    .0227  .6919  .2768      1.91
Odo    .1807  .1242  .4063      1.86
Odm    .1695  .8760  .4119      2.04
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Microcline
Download hom/microcline.pdf
Allan D R, Angel R J
 
European Journal of Mineralogy 9 (1997) 263-275
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa
P = 6.2 GPa
_database_code_amcsd 0006653
8.1578 12.8558 7.0406 90.49 116.616 87.86 C-1
atom       x      y      z  occ Biso
KM     .2652 -.0056  .1412 .986 2.18
NaM    .2652 -.0056  .1412 .014 2.18
AlT1o -.0065  .1907  .2149 .944 1.32
SiT1o -.0065  .1907  .2149 .056 1.32
AlT1m -.0063  .8196  .2295 .068 1.49
SiT1m -.0063  .8196  .2295 .932 1.49
AlT2o  .6955  .1177  .3369 .009 1.57
SiT2o  .6955  .1177  .3369 .991 1.57
AlT2m  .6890  .8853  .3459 .009 1.54
SiT2m  .6890  .8853  .3459 .991 1.54
Oa1    .0051  .1470 -.0111      1.76
Oa2    .6072  .0173  .2928      2.20
Obo    .7916  .1474  .1924      1.91
Obm    .7979  .8639  .2063      1.75
Oco    .0111  .3195  .2661      2.12
Ocm    .0147  .6992  .2820      2.19
Odo    .1731  .1252  .4064      1.83
Odm    .1630  .8775  .4134      2.17
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Microcline
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Allan D R, Angel R J
 
European Journal of Mineralogy 9 (1997) 263-275
A high-pressure structural study of microcline (KAlSi3O8) to 7 GPa
P = 7.1 GPa
_database_code_amcsd 0006654
8.0764 12.8471 6.9991 90.548 116.830 87.903 C-1
atom       x      y      z  occ Biso
KM     .2586 -.0035  .1437 .986 1.85
NaM    .2586 -.0035  .1437 .014 1.85
AlT1o -.0129  .1911  .2134 .944 1.26
SiT1o -.0129  .1911  .2134 .056 1.26
AlT1m -.0117  .8185  .2292 .068 1.48
SiT1m -.0117  .8185  .2292 .932 1.48
AlT2o  .6912  .1199  .3357 .009 1.36
SiT2o  .6912  .1199  .3357 .991 1.36
AlT2m  .6856  .8866  .3476 .009 1.36
SiT2m  .6856  .8866  .3476 .991 1.36
Oa1    .0004  .1529 -.0145      1.60
Oa2    .6064  .0057  .2901      2.36
Obo    .7819  .1491  .1827      1.78
Obm    .7887  .8612  .1980      1.74
Oco    .0064  .3181  .2731      2.04
Ocm    .0196  .6864  .2875      2.08
Odo    .1707  .1222  .4074      2.00
Odm    .1574  .8786  .4154      1.81
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Braunite
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Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample in air: P = 0.0001 GPa
_database_code_amcsd 0008123
9.4264 9.4264 18.6962 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.09 .00316 .00316 .00074 -.00115       0      0
Mn2       0      0      0  .79 .00213 .00220 .00059 -.00030 -.00011 .00005
Mn3     1/4 .21663      0  .79 .00211 .00206 .00063       0  .00008      0
Mn4  .23282 .48282    1/8  .77 .00207 .00207 .00059 -.00011  .00003 .00003
Si        0    1/4    3/8  .70 .00170 .00170 .00063       0       0      0
O1   .15074 .85526 .94565  .99 .00264 .00249 .00081 -.00018 -.00005 .00020
O2   .14441 .07326 .05673  .97 .00261 .00283 .00070 -.00021 -.00012 .00005
O3   .07780 .13403 .92521 1.03 .00244 .00320 .00077  .00027 -.00003 .00018
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Braunite
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Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample in Diamond Anvil Cell without pressure medium: P = 0.0001 GPa
_database_code_amcsd 0008124
9.4266 9.4266 18.6952 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.16 .00354 .00354 .00069 -.00145       0      0
Mn2       0      0      0  .84 .00219 .00253 .00060 -.00024 -.00006 .00005
Mn3     1/4 .21626      0  .83 .00229 .00252 .00057       0  .00015      0
Mn4  .23261 .48261    1/8  .80 .00227 .00227 .00056 -.00027  .00004 .00004
Si        0    1/4    3/8  .83 .00212 .00212 .00070       0       0      0
O1   .14972 .85504 .94605 1.08
O2   .14524 .07341 .05680 1.02
O3   .07798 .13404 .92544 1.00
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Braunite
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Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample: P = 1.38 GPa
_database_code_amcsd 0008125
9.4007 9.4007 18.6574 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Mn1       0    1/4    1/8 1.16 .00370 .00370 .00079 -.00098       0       0
Mn2       0      0      0  .87 .00263 .00234 .00062 -.00038 -.00007 -.00002
Mn3     1/4 .21611      0  .81 .00214 .00244 .00057       0  .00001       0
Mn4  .23242 .48242    1/8  .81 .00234 .00234 .00056 -.00015  .00005  .00005
Si        0    1/4    3/8  .82 .00225 .00225 .00062       0       0       0
O1   .14963 .85538 .94580 1.06
O2   .14506 .07319 .05720  .96
O3   .07862 .13392 .92569  .94
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Braunite
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Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample: P = 2.66 GPa
_database_code_amcsd 0008126
9.3786 9.3786 18.6234 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.18 .00352 .00352 .00077 -.00101      0      0
Mn2       0      0      0  .90 .00241 .00255 .00069 -.00043 .00009 .00004
Mn3     1/4 .21589      0  .87 .00237 .00228 .00071       0 .00012      0
Mn4  .23263 .48263    1/8  .84 .00226 .00226 .00066 -.00016 .00016 .00016
Si        0    1/4    3/8  .94 .00251 .00251 .00077       0      0      0
O1   .14971 .85484 .94579  .92
O2   .14422 .07201 .05673 1.04
O3   .07885 .13328 .92554 1.10
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Braunite
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Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample: P = 4.51 GPa
_database_code_amcsd 0008127
9.3480 9.3480 18.5739 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.24 .00366 .00366 .00083 -.00032      0      0
Mn2       0      0      0  .86 .00272 .00221 .00061 -.00083 .00012 .00001
Mn3     1/4 .21626      0  .77 .00132 .00241 .00072       0 .00000      0
Mn4  .23269 .48269    1/8  .92 .00275 .00275 .00061  .00008 .00026 .00026
Si        0    1/4    3/8 1.06 .00313 .00313 .00072       0      0      0
O1   .14947 .85480 .94564  .76
O2   .14438 .07212 .05728 1.16
O3   .07936 .13283 .92549  .93
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Braunite
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Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample: P = 5.63 GPa
_database_code_amcsd 0008128
9.3309 9.3309 18.5455 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.20 .00322 .00322 .00094 -.00051       0      0
Mn2       0      0      0  .88 .00218 .00248 .00073 -.00065 -.00013 .00006
Mn3     1/4 .21645      0  .77 .00220 .00179 .00068       0  .00028      0
Mn4  .23277 .48277    1/8  .90 .00249 .00249 .00071 -.00003  .00004 .00004
Si        0    1/4    3/8  .94 .00240 .00240 .00083       0       0      0
O1   .15033 .85425 .94610  .95
O2   .14437 .07238 .05742  .93
O3   .08029 .13196 .92564  .98
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Braunite
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Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample: P = 7.69 GPa
_database_code_amcsd 0008129
9.2998 9.2998 18.4957 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.14 .00354 .00354 .00072 -.00073       0      0
Mn2       0      0      0  .85 .00214 .00298 .00056 -.00043 -.00004 .00010
Mn3     1/4 .21651      0  .81 .00226 .00230 .00063       0  .00025      0
Mn4  .23225 .48225    1/8  .89 .00278 .00278 .00055  .00008  .00007 .00007
Si        0    1/4    3/8  .77 .00232 .00232 .00052       0       0      0
O1   .14978 .85459 .94608  .91
O2   .14455 .07296 .05744  .98
O3   .08100 .13172 .92504 1.21
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KTiOPO4:
 
Allan D R, Nelmes R J
 
Journal of Physics: Condensed Matter 8 (1996) 2337-2363
The structural pressure dependence of potassium titanyl phosphate (KTP) to 8 GPa
Sample: P = 6.3 GPa
_database_code_amcsd 0013281
12.490 6.324 10.069 90 90 90 Pna2_1
atom     x     y      z
K1   .3964 .7779  .6309
K2   .1138 .7013  .8671
Ti1  .3712 .4886 -.0004
Ti2  .2799 .2567  .7231
P1   .5285 .3217  .7603
P2   .1796 .4811  .4771
O1   .5158 .4186  .8981
O2   .5409 .5045  .6597
O3   .4328 .1849  .7130
O4   .6280 .1840  .7565
O5   .0986 .2967  .4687
O6   .1225 .6753  .5272
O7   .2302 .5125  .3354
O8   .2766 .4348  .5649
OT1  .1883 .9720  .3247
OT2  .2492 .0376  .5782
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KTiOPO4:
 
Allan D R, Nelmes R J
 
Journal of Physics: Condensed Matter 8 (1996) 2337-2363
The structural pressure dependence of potassium titanyl phosphate (KTP) to 8 GPa
Sample: P = 8.2 GPa
_database_code_amcsd 0013282
12.387 6.311 9.966 90 90 90 Pna2_1
atom     x     y      z
K1   .3969 .7766  .6321
K2   .1144 .6999  .8650
Ti1  .3716 .4890 -.0004
Ti2  .2839 .2553  .7221
P1   .5324 .3199  .7638
P2   .1793 .4791  .4778
O1   .5208 .4144  .9038
O2   .5438 .5038  .6627
O3   .4375 .1795  .7165
O4   .6335 .1833  .7583
O5   .0973 .2967  .4726
O6   .1233 .6773  .5292
O7   .2272 .5085  .3315
O8   .2782 .4363  .5652
OT1  .1831 .9726  .3237
OT2  .2509 .0370  .5740
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Lawsonite
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Pawley A R, Allan D R
 
Mineralogical Magazine 65 (2001) 41-58
A high-pressure study of lawsonite using angle-dispersive
powder-diffraction methods with synchrotron radiation
Note: Run #BN82, P = 0 GPa
Locality: synthetic
_database_code_amcsd 0018953
5.849 8.790 13.132 90 90 90 Cmcm
atom     x     y     z
Ca       0 .3359   .25
Al     .25   .25     0
Si       0 .9857 .1262
O1       0  .046   .25
O2   .2780 .3815 .1130
O3       0  .153 .0589
OH4      0 .6359 .0469
Wat5     0  .600   .25
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Lawsonite
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Pawley A R, Allan D R
 
Mineralogical Magazine 65 (2001) 41-58
A high-pressure study of lawsonite using angle-dispersive
powder-diffraction methods with synchrotron radiation
Note: Run #BN89, P = 9.8 GPa
Locality: synthetic
_database_code_amcsd 0018954
5.714 8.592 12.871 90 90 90 Cmcm
atom    x     y     z
Ca      0  .333   .25
Al    .25   .25     0
Si      0 .9846 .1273
O1      0  .069   .25
O2   .275  .381 .1219
O3      0  .169  .051
OH4     0  .625  .053
Wat5    0  .592   .25
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Lawsonite
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Pawley A R, Allan D R
 
Mineralogical Magazine 65 (2001) 41-58
A high-pressure study of lawsonite using angle-dispersive
powder-diffraction methods with synchrotron radiation
Note: Run #BN90, P = 11.9 GPa
Locality: synthetic
_database_code_amcsd 0018955
5.197 12.863 5.681 90 124.48 90 P2_1/m
atom    x     y    z
Ca   .310   .75 .660
Al1    .5     0    0
Al2    .5     0   .5
Si   .934 .1326 .939
O1   .824   .75 .842
O2   .755  .120 .670
O3   .812  .394 .203
O4   .274  .068 .159
OH5  .290  .058 .630
Wat6 .734   .75 .298
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Lawsonite
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Pawley A R, Allan D R
 
Mineralogical Magazine 65 (2001) 41-58
A high-pressure study of lawsonite using angle-dispersive
powder-diffraction methods with synchrotron radiation
Note: Run #BN97, P = 16.5 GPa
Locality: synthetic
_database_code_amcsd 0018956
5.178 12.787 5.634 90 124.67 90 P2_1/m
atom    x     y    z
Ca   .277   .75 .649
Al1    .5     0    0
Al2    .5     0   .5
Si   .937 .1320 .944
O1   .842   .75 .905
O2   .767  .115 .685
O3   .894  .392 .255
O4   .279  .075 .169
OH5  .258  .056 .625
Wat6 .702   .75 .258
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