Pyrope
Gibbs G V, Smith J V
American Mineralogist 50 (1965) 2023-2039
Refinement of the crystal structure of synthetic pyrope
refinement D, note that temperature factors reported for Si were labelled
incorrectly in the paper
_database_code_amcsd 0000142
11.459 11.459 11.459 90 90 90 Ia-3d
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Al 0 0 0 .00060 .00060 .00060 .00004 .00004 .00004
Mg .125 0 .25 .00102 .00167 .00167 0 0 .00041
Si .375 0 .25 .00056 .00046 .00046 0 0 0
O .03284 .05014 .65330 .00099 .00103 .00078 .00013 -.00014 -.00009
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Pyrope
Novak G A, Meyer H O A
American Mineralogist 55 (1970) 2124-2127
Refinement of the crystal structure of a chrome pyrope garnet: An inclusion in
natural diamond
_database_code_amcsd 0000218
11.526 11.526 11.526 90 90 90 Ia-3d
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mgx 0 .25 .125 .875 .00095 .00134 .00134 0 0 .00033
Fex 0 .25 .125 .089 .00095 .00134 .00134 0 0 .00033
Cax 0 .25 .125 .030 .00095 .00134 .00134 0 0 .00033
Mnx 0 .25 .125 .005 .00095 .00134 .00134 0 0 .00033
Aly 0 0 0 .670 .00058 .00058 .00058 -.00003 -.00003 -.00003
Cry 0 0 0 .286 .00058 .00058 .00058 -.00003 -.00003 -.00003
Fey 0 0 0 .044 .00058 .00058 .00058 -.00003 -.00003 -.00003
Si 0 .25 .375 .996 .00068 .00068 .00055 0 0 0
Al 0 .25 .375 .004 .00068 .00068 .00055 0 0 0
O1 .03346 .0507 .65366 .00130 .00142 .00115 0.00006 -.00019 .00002
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Pyrope
Novak G A, Gibbs G V
American Mineralogist 56 (1971) 791-825
The crystal chemistry of the silicate garnets
sample Py
Locality: synthetic
_database_code_amcsd 0000238
11.459 11.459 11.459 90 90 90 Ia-3d
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si .375 0 .25 .00039 .00043 .00043 0 0 0
Al 0 0 0 .00075 .00075 .00075 .00001 .00001 .00001
Mg .125 0 .25 .00121 .00170 .00170 0 0 .00039
O .03285 .05015 .65335 .00104 .00103 .00087 .00012 -.00005 -.00005
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Pyrope
Novak G A, Gibbs G V
American Mineralogist 56 (1971) 791-825
The crystal chemistry of the silicate garnets
sample Cr-Py
Locality: inclusioin in a Venezuelan diamond
_database_code_amcsd 0000239
11.526 11.526 11.526 90 90 90 Ia-3d
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si .375 0 .25 .00068 .00055 .00055 0 0 0
Al 0 0 0 .67 .00059 .00059 .00059 -.00003 -.00003 -.00003
Cr 0 0 0 .33 .00059 .00059 .00059 -.00003 -.00003 -.00003
Mg .125 0 .25 .88 .00096 .00134 .00134 0 0 .00033
Fe .125 0 .25 .12 .00096 .00134 .00134 0 0 .00033
O .03346 .0507 .65366 .0013 .00142 .00115 .00006 -.00019 .00003
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Pyrope
Meagher E P
American Mineralogist 60 (1975) 218-228
The crystal structures of pyrope and grossularite at elevated temperatures
T = 25 deg C
garnet
_database_code_amcsd 0000446
11.456 11.456 11.456 90 90 90 Ia-3d
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg .125 0 .25 .00072 .00231 .00231 0 0 .00065
Al 0 0 0 .4
Si 0 .25 .375 .00038 .00038 .00087 0 0 0
O .0328 .0503 .6534 .00158 .00038 .00073 .00014 -.0001 .00031
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Pyrope
Meagher E P
American Mineralogist 60 (1975) 218-228
The crystal structures of pyrope and grossularite at elevated temperatures
T = 350 deg C
garnet
_database_code_amcsd 0000447
11.490 11.490 11.490 90 90 90 Ia-3d
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg .125 0 .25 .00179 .00300 .00300 0 0 .00034
Al 0 0 0 .71
Si 0 .25 .375 .00065 .00065 .00140 0 0 0
O .0335 .0499 .6534 .00223 .00217 .00099 -.00008 .00021 -.00027
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Pyrope
Meagher E P
American Mineralogist 60 (1975) 218-228
The crystal structures of pyrope and grossularite at elevated temperatures
T = 550 deg C
garnet
_database_code_amcsd 0000448
11.507 11.507 11.507 90 90 90 Ia-3d
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg .125 0 .25 .00112 .00536 .00536 0 0 .00168
Al 0 0 0 .75
Si 0 .25 .375 .00177 .00177 .00002 0 0 0
O .0331 .0493 .6536 .00147 .00176 .00182 -.00003 -.00060 .00033
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Pyrope
Meagher E P
American Mineralogist 60 (1975) 218-228
The crystal structures of pyrope and grossularite at elevated temperatures
T = 750 deg C
garnet
_database_code_amcsd 0000449
11.530 11.530 11.530 90 90 90 Ia-3d
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg .125 0 .25 .00194 .00552 .00552 0 0 .00156
Al 0 0 0 1.12
Si 0 .25 .375 .00146 .00146 .00127 0 0 0
O .0332 .0489 .6535 .00288 .00323 .00252 .00003 -.00059 -.00015
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Pyrope
Hazen R M, Finger L W
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 1 bar
Locality: synthetic
_database_code_amcsd 0000629
11.456 11.456 11.456 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25 .70
Al 0 0 0 .31
Si .375 0 .25 .32
O .0328 .0502 .6534 .35
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Pyrope
Hazen R M, Finger L W
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 16 kbar
Locality: synthetic
_database_code_amcsd 0000630
11.412 11.412 11.412 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25 .73
Al 0 0 0 .44
Si .375 0 .25 .32
O .0329 .0495 .6532 .24
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Pyrope
Hazen R M, Finger L W
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 31 kbar
Locality: synthetic
_database_code_amcsd 0000631
11.377 11.377 11.377 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25 .69
Al 0 0 0 .5
Si .375 0 .25 .3
O .0327 .0503 .6522 .2
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Pyrope
Hazen R M, Finger L W
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 43 kbar
Locality: synthetic
_database_code_amcsd 0000632
11.352 11.352 11.352 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25 .78
Al 0 0 0 .2
Si .375 0 .25 .3
O .0331 .0503 .6532 .5
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Pyrope
Hazen R M, Finger L W
American Mineralogist 63 (1978) 297-303
Crystal structures and compressibilities of pyrope and grossular to 60 kbar
P = 56 kbar
Locality: synthetic
_database_code_amcsd 0000633
11.318 11.318 11.318 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25 .6
Al 0 0 0 .5
Si .375 0 .25 .3
O .0313 .0506 .6535 .9
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Pyrope
Hazen R M, Finger L W
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
sample in air
_database_code_amcsd 0001213
11.548 11.548 11.548 90 90 90 Ia-3d
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si .375 0 .25 .972 .00150 .00124 .00124 0 0 0
Al .375 0 .25 .028 .00150 .00124 .00124 0 0 0
Al 0 0 0 .933 .00124 .00124 .00124 .00008 .00008 .00008
Mg 0 0 0 .050 .00124 .00124 .00124 .00008 .00008 .00008
Fe 0 0 0 .005 .00124 .00124 .00124 .00008 .00008 .00008
Ti 0 0 0 .012 .00124 .00124 .00124 .00008 .00008 .00008
Mg .125 0 .25 .634 .00121 .00214 .00214 .00028 .00028 .00028
Ca .125 0 .25 .130 .00121 .00214 .00214 .00028 .00028 .00028
Fe .125 0 .25 .216 .00121 .00214 .00214 .00028 .00028 .00028
Mn .125 0 .25 .007 .00121 .00214 .00214 .00028 .00028 .00028
O .0341 .0490 .6530 .00203 .00169 .00161 .00002 -.00002 -.00013
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Pyrope
Hazen R M, Finger L W
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
P = 2.15 GPa, conventinal refinement
_database_code_amcsd 0001214
11.493 11.493 11.493 90 90 90 Ia-3d
atom x y z occ Biso
Si .375 0 .25 .972 0.71
Al .375 0 .25 .028 0.71
Al 0 0 0 .933 0.66
Mg 0 0 0 .050 0.66
Fe 0 0 0 .005 0.66
Ti 0 0 0 .012 0.66
Mg .125 0 .25 .634 0.95
Ca .125 0 .25 .130 0.95
Fe .125 0 .25 .216 0.95
Mn .125 0 .25 .007 0.95
O .0345 .0497 .6519 0.95
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Pyrope
Hazen R M, Finger L W
American Mineralogist 74 (1989) 352-359
High-pressure crystal chemistry of andradite and pyrope: Revised procedures for
high-pressure diffraction experiments
P = 2.15 GPa, selected data refinement
_database_code_amcsd 0001215
11.493 11.493 11.493 90 90 90 Ia-3d
atom x y z occ Biso
Si .375 0 .25 .972 0.71
Al .375 0 .25 .028 0.71
Al 0 0 0 .933 0.66
Mg 0 0 0 .050 0.66
Fe 0 0 0 .005 0.66
Ti 0 0 0 .012 0.66
Mg .125 0 .25 .634 0.95
Ca .125 0 .25 .130 0.95
Fe .125 0 .25 .216 0.95
Mn .125 0 .25 .007 0.95
O .0352 .0477 .6525 0.95
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Pyrope
Armbruster T, Geiger C A, Lager G A
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py100-Alm0 at T = 100 K, Pyrope - Almandine join
_database_code_amcsd 0001460
11.441 11.441 11.441 90 90 90 Ia-3d
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX 0 .25 .125 .00506 .00506 .00274 .00119 0 0
AlY 0 0 0 .00210 .00210 .00210 .00000 .00000 .00000
SiZ .375 0 .25 .00166 .00192 .00192 0 0 0
O .03292 .05067 .65333 .00313 .00370 .00252 .00043 -.00062 .00000
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Pyrope
Armbruster T, Geiger C A, Lager G A
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py80-Alm20 at T = 100 K, Pyrope - Almandine join
_database_code_amcsd 0001461
11.458 11.458 11.458 90 90 90 Ia-3d
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX 0 .25 .125 .8 0.0043 0.0043 0.0021 .0000 0 0
FeX 0 .25 .125 .2 0.0043 0.0043 0.0021 0 0 0
AlY 0 0 0 0.0016 0.0016 0.0016 -.0002 -.0002 -.0002
SiZ .375 0 .25 0.0015 0.0020 0.0020 0 0 0
O .03295 .05062 .65326 0.0037 0.0034 0.0024 0.0001 -.0005 0.0001
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Pyrope
Armbruster T, Geiger C A, Lager G A
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py60-Alm40 at T = 100 K, Pyrope - Almandine join
_database_code_amcsd 0001462
11.471 11.471 11.471 90 90 90 Ia-3d
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX 0 .25 .125 .6 0.0043 0.0043 0.0016 0.0004 0 0
FeX 0 .25 .125 .4 0.0043 0.0043 0.0016 0.0004 0 0
AlY 0 0 0 0.0014 0.0014 0.0014 -.0001 -.0001 -.0001
SiZ .375 0 .25 0.0009 0.0015 0.0015 0 0 0
O .03327 .05031 .65291 0.0024 0.0031 0.0023 0.0005 -.0009 -.0002
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Pyrope
Armbruster T, Geiger C A, Lager G A
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py100-Alm0 at T = 293 K, Pyrope - Almandine join
_database_code_amcsd 0001465
11.452 11.452 11.452 90 90 90 Ia-3d
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX 0 .25 .125 0.0104 0.0104 0.0045 0.0031 0 0
AlY 0 0 0 0.0031 0.0031 0.0031 .0000 .0000 .0000
SiZ .375 0 .25 .00245 .00296 .00296 0 0 0
O .03290 .05034 .65330 0.0048 0.0059 0.0036 0.0009 -.0011 -.0002
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Pyrope
Armbruster T, Geiger C A, Lager G A
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py80-Alm20 at T = 293 K, Pyrope - Almandine join
_database_code_amcsd 0001466
11.473 11.473 11.473 90 90 90 Ia-3d
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX 0 .25 .125 .8 0.0099 0.0099 0.0041 0.0017 0 0
FeX 0 .25 .125 .2 0.0099 0.0099 0.0041 0.0017 0 0
AlY 0 0 0 0.0029 0.0029 0.0029 0.0001 0.0001 0.0001
SiZ .375 0 .25 0.0026 0.0029 0.0029 0 0 0
O .03313 .05019 .65329 0.0053 0.0056 0.0038 0.0010 -.0011 0.0002
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Pyrope
Armbruster T, Geiger C A, Lager G A
American Mineralogist 77 (1992) 512-521
Single-crystal X-ray structure study of synthetic pyrope almandine garnets at
100 and 293 K
Py60-Alm40 at T = 293 K, Pyrope - Almandine join
_database_code_amcsd 0001467
11.485 11.485 11.485 90 90 90 Ia-3d
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgX 0 .25 .125 .6 0.0095 0.0095 0.0045 0.0015 0 0
FeX 0 .25 .125 .4 0.0095 0.0095 0.0045 0.0015 0 0
AlY 0 0 0 0.0032 0.0032 0.0032 .0000 .0000 .0000
SiZ .375 0 .25 0.0027 0.0032 0.0032 0 0 0
O .03337 .04986 .65306 0.0050 0.0065 0.0040 0.0009 -.0009 -.0001
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Pyrope
Ganguly J, Cheng W, O'Neill H St C
American Mineralogist 78 (1993) 583-593
Syntheses, volume, and structural changes of garnets in the pyrope-grossular
join: Implications for stability and mixing properties
Sample JW12
_database_code_amcsd 0001564
11.4566 11.4566 11.4566 90 90 90 Ia-3d
atom x y z Biso
Si .375 0 .25 .293
Al 0 0 0 .357
Mg .125 0 .25 .707
O .0329 .0501 .6528 .290
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Pyrope
Ganguly J, Cheng W, O'Neill H St C
American Mineralogist 78 (1993) 583-593
Syntheses, volume, and structural changes of garnets in the pyrope-grossular
join: Implications for stability and mixing properties
Sample JW13
_database_code_amcsd 0001565
11.4520 11.4520 11.4520 90 90 90 Ia-3d
atom x y z occ Biso
Si .375 0 .25 .310
Al 0 0 0 .135
Mg .125 0 .25 .804 .545
Ca .125 0 .25 .196 .545
O .0335 .0490 .6527 .215
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Pyrope
Ganguly J, Cheng W, O'Neill H St C
American Mineralogist 78 (1993) 583-593
Syntheses, volume, and structural changes of garnets in the pyrope-grossular
join: Implications for stability and mixing properties
Sample JW28
_database_code_amcsd 0001566
11.5670 11.5670 11.5670 90 90 90 Ia-3d
atom x y z occ Biso
Si .375 0 .25 .395
Al 0 0 0 .337
Mg .125 0 .25 .742 .579
Ca .125 0 .25 .258 .579
O .0340 .0481 .6525 .399
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Pyrope
Pavese A, Artioli G, Prencipe M
American Mineralogist 80 (1995) 457-464
X-ray single-crystal diffraction study of pyrope in the temperature range
30-973 K
T = 30 K
_database_code_amcsd 0001740
11.439 11.439 11.439 90 90 90 Ia-3d
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si .375 0 .25 .000226 .000295 .000295 0 0 0
Al 0 0 0 .000283 .000283 .000283 -.000003 -.000003 -.000003
Mg 0 .25 .125 .000631 .000631 .000393 .000113 0 0
O .032907 .050688 .653311 .000438 .000534 .000359 .000055 -.000096 .000007
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Pyrope
Pavese A, Artioli G, Prencipe M
American Mineralogist 80 (1995) 457-464
X-ray single-crystal diffraction study of pyrope in the temperature range
30-973 K
T = 300 K
_database_code_amcsd 0001741
11.4544 11.4544 11.4544 90 90 90 Ia-3d
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si .375 0 .25 .000410 .000550 .000550 0 0 0
Al 0 0 0 .000520 .000520 .000520 -.000002 -.000002 -.000002
Mg 0 .25 .125 .001622 .001622 .000738 .000483 0 0
O .03295 .05032 .65334 .000757 .000939 .000589 .000133 -.000174 -.000029
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Pyrope
Pavese A, Artioli G, Prencipe M
American Mineralogist 80 (1995) 457-464
X-ray single-crystal diffraction study of pyrope in the temperature range
30-973 K
T = 773 K
_database_code_amcsd 0001742
11.5129 11.5129 11.5129 90 90 90 Ia-3d
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si .375 0 .25 .000921 .001290 .001290 0 0 0
Al 0 0 0 .001216 .001216 .001216 .000003 .000003 .000003
Mg 0 .25 .125 .003870 .003870 .001720 .001060 0 0
O .03306 .04963 .65344 .001720 .002170 .001310 .000314 -.000437 -.000077
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Pyrope
Pavese A, Artioli G, Prencipe M
American Mineralogist 80 (1995) 457-464
X-ray single-crystal diffraction study of pyrope in the temperature range
30-973 K
T = 973 K
_database_code_amcsd 0001743
11.5348 11.5348 11.5348 90 90 90 Ia-3d
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si .375 0 .25 .00115 .00115 .00115 0 0 0
Al 0 0 0 .00153 .00153 .00153 -.000006 -.000006 -.000006
Mg 0 .25 .125 .00479 .00479 .00213 .001330 0 0
O .03304 .04942 .65354 .00215 .00267 .00164 .00037 -.00055 -.00007
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Pyrope
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E
American Mineralogist 84 (1999) 1135-1143
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3
Sample: x = .05
_database_code_amcsd 0002255
11.4666 11.4666 11.4666 90 90 90 Ia-3d
atom x y z occ Biso
MgX .125 0 .25 .86
MgY 0 0 0 .025 .38
AlY 0 0 0 .950 .38
SiY 0 0 0 .025 .38
SiZ .375 0 .25 .36
O -.03278 .05012 .15345 .52
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Pyrope
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E
American Mineralogist 84 (1999) 1135-1143
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3
Sample: x = .13
_database_code_amcsd 0002256
11.4755 11.4755 11.4755 90 90 90 Ia-3d
atom x y z occ Biso
MgX .125 0 .25 .89
MgY 0 0 0 .065 .37
AlY 0 0 0 .870 .37
SiY 0 0 0 .065 .37
SiZ .375 0 .25 .41
O -.03275 .05012 .15370 .58
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Pyrope
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E
American Mineralogist 84 (1999) 1135-1143
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3
Sample: x = .24
_database_code_amcsd 0002257
11.4915 11.4915 11.4915 90 90 90 Ia-3d
atom x y z occ Biso
MgX .125 0 .25 .80
MgY 0 0 0 .119 .48
AlY 0 0 0 .762 .48
SiY 0 0 0 .119 .48
SiZ .375 0 .25 .50
O -.03306 .05050 .15407 .72
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Pyrope
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E
American Mineralogist 84 (1999) 1135-1143
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3
Sample: x = .38
_database_code_amcsd 0002258
11.4833 11.4833 11.4833 90 90 90 Ia-3d
atom x y z occ Biso
MgX .125 0 .25 1.21
MgY 0 0 0 .187 .26
AlY 0 0 0 .626 .26
SiY 0 0 0 .187 .26
SiZ .375 0 .25 .50
O -.03278 .05022 .15422 .82
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Pyrope
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E
American Mineralogist 84 (1999) 1135-1143
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3
Sample: x = .52
_database_code_amcsd 0002259
11.4876 11.4876 11.4876 90 90 90 Ia-3d
atom x y z occ Biso
MgX .125 0 .25 1.07
MgY 0 0 0 .260 .47
AlY 0 0 0 .480 .47
SiY 0 0 0 .260 .47
SiZ .375 0 .25 .53
O -.03281 .05034 .15414 .86
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Pyrope
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E
American Mineralogist 84 (1999) 1135-1143
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3
Sample: x = .64
_database_code_amcsd 0002260
11.4891 11.4891 11.4891 90 90 90 Ia-3d
atom x y z occ Biso
MgX .125 0 .25 1.46
MgY 0 0 0 .320 .33
AlY 0 0 0 .360 .33
SiY 0 0 0 .320 .33
SiZ .375 0 .25 .58
O -.03246 .05031 .15459 1.02
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Pyrope
Merli M, Ungaretti L, Oberti R
American Mineralogist 85 (2000) 532-542
Leverage analysis and structure refinement of minerals
Sample: from Dora Maira 3
_database_code_amcsd 0002417
11.4573 11.4573 11.4573 90 90 90 Ia-3d
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg .125 0 .25 .00490 .01063 .01063 0 0 .00281
Al 0 0 0 .00377 .00377 .00377 .00001 .00001 .00001
Si .375 0 .25 .00304 .00354 .00354 0 0 0
O .0330 .0503 .6533 .00551 .00674 .00443 .00078 -.00118 -.00017
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Pyrope
Oberti R, Quartieri S, Dalconi M C, Boscherini F, Iezzi G, Boiocchi M,
Eeckhout S G
American Mineralogist 91 (2006) 1230-1239
Site preference and local geometry of Sc in garnets: Part I.
Multifarious mechanisms in the pyrope-grossular join
Locality: synthetic
Sample: prp
_database_code_amcsd 0004180
11.4940 11.4940 11.4940 90 90 90 Ia-3d
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
MgX .125 0 .25 .90 .89 .00101 .00202 .00202 0 0 .00048
ScX .125 0 .25 .10 .89 .00101 .00202 .00202 0 0 .00048
AlY 0 0 0 .47 .00089 .00089 .00089 .00001 .00001 .00001
SiT .375 0 .25 .95 .40 .00073 .00077 .00077 0 0 0
MgT .375 0 .25 .05 .40 .00073 .00077 .00077 0 0 0
O .03290 .05061 .65349 .59 .00113 .00135 .00089 .00010 -.00015 -.00001
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 96.7 K
_database_code_amcsd 0018536
11.4401 11.4401 11.4401 90 90 90 Ia-3d
atom x y z occ Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Mg .1267 .0060 .2512 .25 .0036
Al 0 0 0 .00292 .440 .440 .440 .004 .004 .004
Si .375 0 .25 .00257 .349 .407 .407 0 0 0
O -.03290 .05061 .15333 .00383 .552 .652 .531 -.072 .106 .028
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 122.3 K
_database_code_amcsd 0018537
11.4425 11.4425 11.4425 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .00540
Al 0 0 0 .00279
Si .375 0 .25 .00267
O -.03294 .05040 .15337 .00388
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 173.7 K
_database_code_amcsd 0018538
11.4450 11.4450 11.4450 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .00662
Al 0 0 0 .00307
Si .375 0 .25 .00293
O -.03298 .05053 .15350 .00422
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 223.3 K
_database_code_amcsd 0018539
11.4508 11.4508 11.4508 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .00777
Al 0 0 0 .00352
Si .375 0 .25 .00317
O -.03303 .05037 .15341 .00472
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 273.6 K
_database_code_amcsd 0018540
11.4548 11.4548 11.4548 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .00901
Al 0 0 0 .00399
Si .375 0 .25 .00372
O -.03295 .05044 .15340 .00540
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 295 K
_database_code_amcsd 0018541
11.4572 11.4572 11.4572 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .00963
Al 0 0 0 .00410
Si .375 0 .25 .00380
O -.03302 .05020 .15336 .00571
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 322.8 K
_database_code_amcsd 0018542
11.4592 11.4592 11.4592 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .01033
Al 0 0 0 .00443
Si .375 0 .25 .00414
O -.03301 .05015 .15344 .00613
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 373.5 K
_database_code_amcsd 0018543
11.4641 11.4641 11.4641 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .01166
Al 0 0 0 .00484
Si .375 0 .25 .00446
O -.03303 .05010 .15351 .00672
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 423.3 K
_database_code_amcsd 0018544
11.4690 11.4690 11.4690 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .01293
Al 0 0 0 .00553
Si .375 0 .25 .00509
O -.03309 .05018 .15367 .00743
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 472.6 K
_database_code_amcsd 0018545
11.4730 11.4730 11.4730 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .01433
Al 0 0 0 .00591
Si .375 0 .25 .00544
O -.03309 .04999 .15356 .00816
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 523.0 K
_database_code_amcsd 0018546
11.4801 11.4801 11.4801 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .01527
Al 0 0 0 .00630
Si .375 0 .25 .00568
O -.03313 .04987 .15345 .00868
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 572.9 K
_database_code_amcsd 0018547
11.4848 11.4848 11.4848 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .01644
Al 0 0 0 .00667
Si .375 0 .25 .00614
O -.03317 .04982 .15357 .00926
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 622.9 K
_database_code_amcsd 0018548
11.4893 11.4893 11.4893 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .01767
Al 0 0 0 .00724
Si .375 0 .25 .00652
O -.03317 .04966 .15359 .00998
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 672.9 K
_database_code_amcsd 0018549
11.4960 11.4960 11.4960 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .01898
Al 0 0 0 .00773
Si .375 0 .25 .00689
O -.03314 .04968 .15356 .01072
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 723.0 K
_database_code_amcsd 0018550
11.5023 11.5023 11.5023 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .02058
Al 0 0 0 .00825
Si .375 0 .25 .00735
O -.03323 .04949 .15357 .01153
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 773.1 K
_database_code_amcsd 0018551
11.5078 11.5078 11.5078 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .02178
Al 0 0 0 .00879
Si .375 0 .25 .00793
O -.03321 .04947 .15363 .01219
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 823.1 K
_database_code_amcsd 0018552
11.5136 11.5136 11.5136 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .02292
Al 0 0 0 .00932
Si .375 0 .25 .00804
O -.03330 .04901 .15374 .01286
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 873.1 K
_database_code_amcsd 0018553
11.5195 11.5195 11.5195 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .02419
Al 0 0 0 .00990
Si .375 0 .25 .00878
O -.03325 .04934 .15359 .01371
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 922.9 K
_database_code_amcsd 0018554
11.5244 11.5244 11.5244 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .02518
Al 0 0 0 .01042
Si .375 0 .25 .00940
O -.03328 .04926 .15366 .01437
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Pyrope
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A
American Mineralogist 96 (2011) 1593-1605
Static disorders of atoms and experimental determination of Debye temperature in
pyrope: Low- and high-temperature single-crystal X-ray diffraction study
Locality: synthetic
Note: T = 972.9 K
_database_code_amcsd 0018555
11.5291 11.5291 11.5291 90 90 90 Ia-3d
atom x y z Uiso
Mg .125 0 .25 .02627
Al 0 0 0 .01077
Si .375 0 .25 .00985
O -.03323 .04926 .15366 .01498
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Pyrope
Armbruster T, Geiger C A
European Journal of Mineralogy 5 (1993) 59-71
Andradite crystal chemistry, dynamic X-site disorder
and structural strain in silicate garnets
Sample: T = 500K
_database_code_amcsd 0006474
11.476 11.476 11.476 90 90 90 Ia-3d
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg 0 1/4 1/8 1.062 .0167 .0167 .0071 .0050 0 0
Al 0 0 0 .382 .00484 .00484 .00484 -.00001 -.00001 -.00001
Si 3/8 0 1/4 .332 .00364 .00449 .00449 0 0 0
O .03304 .05004 .6542 .570 .00719 .00916 .00533 .00128 -.00185 -.00029
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Pyrope
Nestola F, Merli M, Nimis P, Parisatto M, Kopylova M,
De Stefano A, Longo M, Ziberna L, Manghnani M
European Journal of Mineralogy 24 (2012) 599-606
In situ analysis of garnet inclusion in diamond using
single-crystal X-ray diffraction and X-ray micro-tomography
Note: uncorrected for pressure inside the diamond
Locality: inclusion in diamond, Jericho kimberlite, Slave Craton, Canada
_database_code_amcsd 0019353
11.5826 11.5825 11.5826 90 90 90 Ia3d
atom x y z occ
Mg .125 0 .25 .41
Fe .125 0 .25 .36
Ca .125 0 .25 .23
Al 0 0 0 .99
Cr 0 0 0 .01
Si .375 0 .25
O .0346 .0484 .6527
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Pyrope
Nestola F, Merli M, Nimis P, Parisatto M, Kopylova M,
De Stefano A, Longo M, Ziberna L, Manghnani M
European Journal of Mineralogy 24 (2012) 599-606
In situ analysis of garnet inclusion in diamond using
single-crystal X-ray diffraction and X-ray micro-tomography
Note: Parameters transformed to room conditions from pressure effect of diamond
Locality: inclusion in diamond, Jericho kimberlite, Slave Craton, Canada
_database_code_amcsd 0019354
11.6044 11.6044 11.6044 90 90 90 Ia3d
atom x y z occ
Mg .125 0 .25 .41
Fe .125 0 .25 .36
Ca .125 0 .25 .23
Al 0 0 0 .99
Cr 0 0 0 .01
Si .375 0 .25
O .0346 .0478 .6527
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Pyrope
Quartieri S, Chaboy J, Merli M, Oberti R, Ungaretti L
Physics and Chemistry of Minerals 22 (1995) 159-169
Local structural environment of calcium in garnets:
A combined structure-refinement and XANES investigation
Sample: SBB
_database_code_amcsd 0007904
11.663 11.663 11.663 90 90 90 Ia-3d
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
CaX .125 0 .25 .463 .59 .0006 .0013 .0013 0 0 .0000
Fe2+X .125 0 .25 .153 .59 .0006 .0013 .0013 0 0 .0000
Mn2+X .125 0 .25 .003 .59 .0006 .0013 .0013 0 0 .0000
MgX .125 0 .25 .380 .59 .0006 .0013 .0013 0 0 .0000
AlY 0 0 0 .995 .38 .0007 .0007 .0007 .0000 .0000 .0000
Fe3+Y 0 0 0 .005 .38 .0007 .0007 .0007 .0000 .0000 .0000
SiZ .375 0 .25 .38 .0010 .0005 .0005 0 0 0
O .0355 .0469 .6524 .61 .0017 .0010 .0007 .0002 -.0003 .0001
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Pyrope
Zhang L, Ahsbahs H, Kutoglu A
Physics and Chemistry of Minerals 25 (1998) 301-307
Hydrostatic compression and crystal structure of pyrope to 33 GPa
Sample: P = 0.0 GPa
_database_code_amcsd 0008138
11.4545 11.4545 11.4545 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25
Al 0 0 0
Si .375 0 .25
O .0332 .0497 .6537 .54
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Pyrope
Zhang L, Ahsbahs H, Kutoglu A
Physics and Chemistry of Minerals 25 (1998) 301-307
Hydrostatic compression and crystal structure of pyrope to 33 GPa
Sample: P = 3.48 GPa
_database_code_amcsd 0008139
11.3846 11.3846 11.3846 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25
Al 0 0 0
Si .375 0 .25
O .0331 .0518 .6541 .54
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Pyrope
Zhang L, Ahsbahs H, Kutoglu A
Physics and Chemistry of Minerals 25 (1998) 301-307
Hydrostatic compression and crystal structure of pyrope to 33 GPa
Sample: P = 8.57 GPa
_database_code_amcsd 0008140
11.2893 11.2893 11.2893 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25
Al 0 0 0
Si .375 0 .25
O .0330 .0527 .6535 .54
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Pyrope
Zhang L, Ahsbahs H, Kutoglu A
Physics and Chemistry of Minerals 25 (1998) 301-307
Hydrostatic compression and crystal structure of pyrope to 33 GPa
Sample: P = 11.53 GPa
_database_code_amcsd 0008141
11.2353 11.2353 11.2353 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25
Al 0 0 0
Si .375 0 .25
O .0333 .0539 .6536 .54
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Pyrope
Zhang L, Ahsbahs H, Kutoglu A
Physics and Chemistry of Minerals 25 (1998) 301-307
Hydrostatic compression and crystal structure of pyrope to 33 GPa
Sample: P = 15.28 GPa
_database_code_amcsd 0008142
11.1717 11.1717 11.1717 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25
Al 0 0 0
Si .375 0 .25
O .0327 .0545 .6535 .54
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Pyrope
Zhang L, Ahsbahs H, Kutoglu A
Physics and Chemistry of Minerals 25 (1998) 301-307
Hydrostatic compression and crystal structure of pyrope to 33 GPa
Sample: P = 24.07 GPa
_database_code_amcsd 0008143
11.0335 11.0335 11.0335 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25
Al 0 0 0
Si .375 0 .25
O .0325 .0566 .6536 .54
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
Pyrope
Zhang L, Ahsbahs H, Kutoglu A
Physics and Chemistry of Minerals 25 (1998) 301-307
Hydrostatic compression and crystal structure of pyrope to 33 GPa
Sample: P = 32.47 GPa
_database_code_amcsd 0008144
10.9339 10.9339 10.9339 90 90 90 Ia-3d
atom x y z Biso
Mg .125 0 .25
Al 0 0 0
Si .375 0 .25
O .0321 .0571 .6527 .54
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
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