|
Katoite |
 |
Lager G A, Downs R T, Origlieri M J, Garoutte R |
 |
American Mineralogist 87 (2002) 642-647 |
|
High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: |
|
Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa |
|
Sample: P = 0 |
|
_database_code_amcsd 0002791 |
|
12.5731 12.5731 12.5731 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) |
|
Ca .125 0 .25 .0021 .00151 .00151 0 0 .0000 |
|
Al 0 0 0 .00138 .00138 .00138 -.0000 -.0000 -.0000 |
|
SiT .375 0 .25 0 |
|
OH .0285 .0522 .6402 .0026 .0020 .0016 -.0001 .0001 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Downs R T, Origlieri M J, Garoutte R |
|
American Mineralogist 87 (2002) 642-647 |
|
High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: |
|
Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa |
|
Sample: P = 2.15 GPa |
|
_database_code_amcsd 0002792 |
|
12.4286 12.4286 12.4286 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) |
|
Ca .125 0 .25 .0021 .00125 .00125 0 0 .0001 |
|
Al 0 0 0 .00133 .00133 .00133 .0001 .0001 .0001 |
|
SiT .375 0 .25 0 |
|
OH .0289 .0530 .6410 .0023 .0022 .0013 -.0004 -.0001 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Downs R T, Origlieri M J, Garoutte R |
|
American Mineralogist 87 (2002) 642-647 |
|
High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: |
|
Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa |
|
Sample: P = 4.21 GPa |
|
_database_code_amcsd 0002793 |
|
12.3094 12.3094 12.3094 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) |
|
Ca .125 0 .25 .0027 .00148 .00148 0 0 .0002 |
|
Al 0 0 0 .00144 .00144 .00144 .0000 .0000 .0000 |
|
SiT .375 0 .25 0 |
|
OH .0299 .0529 .6414 .0025 .0019 .0016 -.0003 -.0002 -.0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Downs R T, Origlieri M J, Garoutte R |
|
American Mineralogist 87 (2002) 642-647 |
|
High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: |
|
Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa |
|
Sample: P = 5.09 GPa |
|
_database_code_amcsd 0002794 |
|
12.2595 12.2595 12.2595 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) |
|
Ca .125 0 .25 .0034 .00163 .00163 0 0 -.0001 |
|
Al 0 0 0 .00172 .00172 .00172 .0001 .0001 .0001 |
|
SiT .375 0 .25 0 |
|
OH .0306 .0528 .6421 .0028 .0023 .0020 -.0003 -.0005 -.0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Downs R T, Origlieri M J, Garoutte R |
|
American Mineralogist 87 (2002) 642-647 |
|
High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: |
|
Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa |
|
Sample: P = 6.00 GPa |
|
_database_code_amcsd 0002795 |
|
12.2145 12.2145 12.2145 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) |
|
Ca .125 0 .25 .0040 .0015 .0015 0 0 -.0004 |
|
Al 0 0 0 .0019 .0019 .0019 .0002 .0002 .0002 |
|
SiT .375 0 .25 0 |
|
OH .0310 .0527 .6423 .0026 .0022 .0019 -.0005 .0002 -.0004 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Downs R T, Origlieri M J, Garoutte R |
|
American Mineralogist 87 (2002) 642-647 |
|
High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: |
|
Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa |
|
Sample: P = 6.00 GPa |
|
_database_code_amcsd 0002796 |
|
12.2145 12.2145 12.2145 90 90 90 I-43d |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .1342 0 .25 .0022 .0012 .0019 0 0 -.0000 |
|
Al .0024 .0024 .0024 .00163 .00163 .00163 -.0000 -.0000 -.0000 |
|
SiT1 .375 0 .25 0 |
|
SiT2 0 .25 .875 0 |
|
OH1 .0339 .0510 .6381 .0012 .0029 .0018 -.0005 .0005 .0001 |
|
OH2 .1465 .9717 .0536 .0018 .0044 .0016 .0003 -.0006 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Downs R T, Origlieri M J, Garoutte R |
|
American Mineralogist 87 (2002) 642-647 |
|
High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: |
|
Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa |
|
Sample: P = 7.09 GPa |
|
_database_code_amcsd 0002797 |
|
12.1623 12.1623 12.1623 90 90 90 I-43d |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .1354 0 .25 .0022 .0015 .0016 0 0 .0004 |
|
Al .0039 .0039 .0039 .00118 .00118 .00118 -.0003 -.0003 -.0003 |
|
SiT1 .375 0 .25 0 |
|
SiT2 0 .25 .875 0 |
|
OH1 .0340 .0533 .6386 .0023 .0013 .0013 -.0001 -.0008 .0004 |
|
OH2 .1468 .9719 .0518 .0014 .0029 .0030 -.0009 -.0004 -.0003 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Downs R T, Origlieri M J, Garoutte R |
|
American Mineralogist 87 (2002) 642-647 |
|
High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: |
|
Evidence for a phase transition from Ia-3d - I-43d symmetry at 5 GPa |
|
Sample: P = 7.78 GPa |
|
_database_code_amcsd 0002798 |
|
12.1267 12.1267 12.1267 90 90 90 I-43d |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .1370 0 .25 .0016 .0014 .0015 0 0 .0004 |
|
Al .0032 .0032 .0032 .00127 .00127 .00127 -.0001 -.0001 -.0001 |
|
SiT1 .375 0 .25 0 |
|
SiT2 0 .25 .875 0 |
|
OH1 .0356 .0528 .6388 .0021 .0016 .0014 -.0007 .0002 .0002 |
|
OH2 .1476 .9732 .0538 .0017 .0027 .0019 .0001 -.0008 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 0.0001 GPa |
|
Note: altered y-coordinate of O2 |
|
_database_code_amcsd 0003133 |
|
9.5720 8.7094 5.2678 90 107.498 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na2 0 .2999 .25 1.55 .0051 .0045 .0122 0 -.0005 0 |
|
Cr1 0 .90769 .25 .91 .00277 .0030 .0078 0 .0005 0 |
|
Si .29259 .0918 .2343 .92 .0028 .0031 .0081 .0000 .0008 .0000 |
|
O1 .1137 .0784 .1366 1.01 .0027 .0038 .0081 -.0002 .0004 .0004 |
|
O2 .3605 .2589 .3033 1.25 .0038 .0039 .0123 -.0005 .0014 -.0001 |
|
O3 .3529 .0095 .0092 1.14 .0035 .0040 .0097 .0006 .0014 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 1.14 GPa |
|
_database_code_amcsd 0003134 |
|
9.5439 8.6831 5.2517 90 107.441 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .3006 .25 1.80 |
|
Cr1 0 .9082 .25 1.23 |
|
Si .2925 .0921 .2342 1.29 |
|
O1 .1144 .0798 .138 1.34 |
|
O2 .3614 .2583 .306 1.4 |
|
O3 .3527 .0109 .007 1.45 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 2.22 GPa |
|
_database_code_amcsd 0003135 |
|
9.5173 8.6605 5.2374 90 107.349 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .3005 .25 1.5 |
|
Cr1 0 .9079 .25 .78 |
|
Si .2927 .0922 .2344 .92 |
|
O1 .1149 .0793 .136 1.0 |
|
O2 .3606 .2585 .307 1.1 |
|
O3 .3548 .0114 .008 1.1 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 3.53 GPa |
|
_database_code_amcsd 0003136 |
|
9.4867 8.6323 5.2206 90 107.221 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .3020 .25 1.4 |
|
Cr1 0 .9084 .25 .93 |
|
Si .2928 .0922 .2347 .93 |
|
O1 .1146 .0802 .140 1.2 |
|
O2 .3604 .2605 .308 1.2 |
|
O3 .3535 .0142 .008 0.9 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 5.05 GPa |
|
_database_code_amcsd 0003137 |
|
9.4562 8.5997 5.2016 90 107.104 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .3031 .25 1.5 |
|
Cr1 0 .9088 .25 .78 |
|
Si .2924 .0936 .2343 .95 |
|
O1 .116 .0799 .139 0.9 |
|
O2 .360 .2611 .310 1.0 |
|
O3 .359 .0131 .005 1.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 5.78 GPa |
|
_database_code_amcsd 0003138 |
|
9.4350 8.5780 5.1894 90 107.030 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .303 .25 1.2 |
|
Cr1 0 .9091 .25 .76 |
|
Si .2926 .0934 .2344 .64 |
|
O1 .114 .082 .137 0.8 |
|
O2 .362 .261 .314 0.8 |
|
O3 .353 .0162 .004 0.8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 6.25 GPa |
|
_database_code_amcsd 0003139 |
|
9.4295 8.5700 5.1844 90 106.999 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .3034 .25 1.3 |
|
Cr1 0 .9087 .25 .80 |
|
Si .2929 .0935 .2343 .86 |
|
O1 .115 .0805 .138 0.8 |
|
O2 .362 .2622 .313 1.1 |
|
O3 .354 .0150 .002 0.9 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 7.08 GPa |
|
_database_code_amcsd 0003140 |
|
9.4110 8.5517 5.1729 90 106.910 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .3058 .25 1.3 |
|
Cr1 0 .9088 .25 .84 |
|
Si .2927 .0936 .2355 .95 |
|
O1 .116 .0813 .140 0.8 |
|
O2 .362 .2627 .313 1.2 |
|
O3 .358 .0172 .002 1.07 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 7.23 GPa |
|
_database_code_amcsd 0003141 |
|
9.4105 8.5481 5.1727 90 106.915 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .3025 .25 1.2 |
|
Cr1 0 .9086 .25 .69 |
|
Si .2929 .0933 .2348 .70 |
|
O1 .1148 .0820 .141 0.8 |
|
O2 .3588 .2624 .312 0.8 |
|
O3 .3570 .0161 .003 0.9 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 7.39 GPa |
|
_database_code_amcsd 0003142 |
|
9.4059 8.5472 5.1703 90 106.892 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .3053 .25 1.3 |
|
Cr1 0 .9089 .25 .77 |
|
Si .2933 .0934 .2356 .79 |
|
O1 .116 .0812 .139 0.9 |
|
O2 .358 .2637 .311 1.0 |
|
O3 .358 .0165 .002 0.9 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 8.50 GPa |
|
_database_code_amcsd 0003143 |
|
9.3836 8.5201 5.1560 90 106.776 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .303 .25 1.2 |
|
Cr1 0 .9092 .25 .74 |
|
Si .2936 .0932 .2352 .77 |
|
O1 .1136 .079 .138 0.8 |
|
O2 .360 .264 .313 1.0 |
|
O3 .355 .017 .002 0.7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 8.97 GPa |
|
_database_code_amcsd 0003144 |
|
9.3742 8.5086 5.1484 90 106.721 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .304 .25 1.4 |
|
Cr1 0 .9096 .25 .83 |
|
Si .2936 .0938 .2350 .75 |
|
O1 .1142 .080 .139 0.8 |
|
O2 .359 .264 .314 1.1 |
|
O3 .357 .018 .004 0.8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kosmochlor |
|
Origlieri M J, Downs R T, Thompson R M, Pommier C J S, Denton M B, Harlow G E |
|
American Mineralogist 88 (2003) 1025-1032 |
|
High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of |
|
anisotropic compression in pyroxenes |
|
Sample: P = 9.28 GPa |
|
_database_code_amcsd 0003145 |
|
9.3694 8.5028 5.1456 90 106.717 90 C2/c |
|
atom x y z Biso |
|
Na2 0 .3044 .25 1.2 |
|
Cr1 0 .9094 .25 .70 |
|
Si .2935 .0933 .2363 .72 |
|
O1 .1142 .081 .138 0.7 |
|
O2 .3585 .264 .314 0.9 |
|
O3 .3560 .0184 .000 0.7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Despujolsite |
|
Barkley M C, Yang H, Evans S H, Downs R T, Origlieri M J |
 |
Acta Crystallographica E67 (2011) i47-i48 |
|
Redetermination of despujolsite, Ca3Mn4+(SO4)2(OH)6*3H2O |
|
Locality: N'Chwaning III mine, Kalahari Manganese Field, South Africa |
|
_database_code_amcsd 0018458 |
|
8.5405 8.5405 10.8094 90 90 120 P-62c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .1521 .30348 .25 .01085 .0137 .00918 .00980 .0058 0 0 |
|
Mn 0 0 0 .00846 .00919 .00919 .0070 .00460 0 0 |
|
S 1/3 2/3 .02544 .00936 .01001 .01001 .0081 .00501 0 0 |
|
O1 1/3 2/3 -.11153 .0167 .0213 .0213 .0075 .0107 0 0 |
|
O2 .2419 .47842 .06891 .0188 .027 .0106 .0170 .008 .004 .0033 |
|
Oh3 .8945 .0966 .11070 .0109 .0084 .0148 .0107 .0067 -.0006 -.0004 |
|
OW4 .5006 .4853 .25 .0171 .019 .023 .0136 .0138 0 0 |
|
H1 .836 .125 .076 .026 |
|
H2 .521 .445 .193 .046 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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