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Serandite |
 |
Takeuchi Y, Kudoh Y, Yamanaka T |
 |
American Mineralogist 61 (1976) 229-237 |
|
Crystal chemistry of the serandite-pectolite series and related minerals |
|
_database_code_amcsd 0000499 |
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7.683 6.889 6.747 90.53 94.12 102.75 P-1 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mn1 .8527 .5943 .1363 .84 .0031 .0034 .0029 .0007 .0005 .0003 |
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Ca1 .8527 .5943 .1363 .16 .0031 .0034 .0029 .0007 .0005 .0003 |
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Mn2 .8497 .0840 .1332 .98 .0030 .0038 .0030 .0011 .0003 -.0001 |
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Ca2 .8497 .0840 .1332 .02 .0030 .0038 .0030 .0011 .0003 -.0001 |
|
Na .5574 .2548 .3518 .0046 .0096 .0073 .0012 .0011 -.0002 |
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Si1 .2166 .4025 .3414 .0027 .0025 .0029 .0008 -.0002 -.0002 |
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Si2 .2071 .9527 .3506 .0027 .0027 .0025 .0009 .0009 -.0002 |
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Si3 .4546 .7389 .1429 .0020 .0034 .0025 .0006 .0002 .0001 |
|
O1 .6643 .7953 .1146 .0030 .0053 .0054 .0008 .0015 .0005 |
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O2 .3235 .7079 -.0568 .0034 .0053 .0040 .0006 -.0002 -.0002 |
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O3 .1809 .4952 .5534 .0065 .0048 .0044 .0030 .0010 -.0003 |
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O4 .1599 .8458 .5568 .0062 .0043 .0044 .0013 .0015 .0003 |
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O5 .0611 .3908 .1683 .0033 .0060 .0029 .0007 -.0002 .0003 |
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O6 .0531 .8930 .1727 .0035 .0056 .0041 .0015 -.0004 -.0007 |
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O7 .4077 .5331 .2739 .0035 .0049 .0048 .0010 .0000 .0021 |
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O8 .3974 .9052 .2880 .0033 .0047 .0057 .0016 .0001 -.0017 |
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O9 .2614 .1899 .3928 .0048 .0033 .0054 .0010 .0003 .0004 |
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Ferrobustamite |
|
Yamanaka T, Sadanaga R, Takeuchi Y |
|
American Mineralogist 62 (1977) 1216-1224 |
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Structural variation in the ferrobustamite solid solution |
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Wo82Fs18 |
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Note: the sample is from the Ofuku mine, Yamaguchi Prefecture, Japan |
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_database_code_amcsd 0000607 |
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7.862 7.253 13.967 89.44 95.28 103.29 A-1 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca1 .2006 .4175 .3775 .972 .417 .0021 .0025 .0006 .0004 .0001 .0000 |
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Fe1 .2006 .4175 .3775 .028 .417 .0021 .0025 .0006 .0004 .0001 .0000 |
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Ca2 .1988 .9329 .3757 .983 .536 .0023 .0027 .0007 .0004 .0001 .0000 |
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Fe2 .1988 .9329 .3757 .017 .536 .0023 .0027 .0007 .0004 .0001 .0000 |
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Ca3 .5 .25 .25 .035 .505 .0022 .0025 .0007 .0004 .0001 0 |
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Fe3 .5 .25 .25 .965 .505 .0022 .0025 .0007 .0004 .0001 0 |
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Ca4 .5 .75 .25 .986 .536 .0023 .0027 .0007 .0004 .0001 0 |
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Fe4 .5 .75 .25 .014 .536 .0023 .0027 .0007 .0004 .0001 0 |
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Si1 .1888 .3960 .6365 .355 .0015 .0018 .0005 .0003 .0001 .0000 |
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Si2 .1925 .9570 .6315 .631 .0018 .0021 .0005 .0003 .0001 .0000 |
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Si3 .3971 .7263 .5231 .349 .0015 .0018 .0005 .0003 .0001 .0000 |
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O1 .4292 .2346 .4026 .724 .0031 .0036 .0009 .0005 .0002 .0000 |
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O2 .4008 .7237 .4085 .579 .0025 .0029 .0007 .0004 .0001 .0000 |
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O3 .3177 .4808 .7315 .687 .0030 .0035 .0009 .0005 .0002 .0000 |
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O4 .3103 .9280 .7292 .900 .0039 .0045 .0012 .0007 .0002 .0000 |
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O5 .0150 .6213 .3556 .870 .0038 .0044 .0011 .0006 .0002 .0000 |
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O6 .0129 .1339 .3738 1.043 .0045 .0052 .0013 .0008 .0002 .0000 |
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O7 .2637 .5183 .5434 .772 .0033 .0039 .0010 .0006 .0002 .0000 |
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O8 .2787 .8838 .5400 .823 .0036 .0042 .0011 .0006 .0002 .0000 |
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O9 .2238 .1860 .6188 1.107 .0048 .0056 .0014 .0008 .0003 .0001 |
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MgGeO3 |
| |
Yamanaka T, Hirano M, Takeuchi Y |
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American Mineralogist 70 (1985) 365-374 |
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A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to |
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orthopyroxene (Pbca) type |
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_database_code_amcsd 0000976 |
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19.011 9.084 5.415 90 90 90 Pbca |
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atom x y z Biso |
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Mg1 .1237 .3647 .3565 2.66 |
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Mg2 .3776 .4874 .3532 2.97 |
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Ge1 .271 .345 .0422 1.56 |
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Ge2 .4729 .3387 .8035 1.74 |
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O1 .1771 .3347 .025 2.04 |
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O2 .3093 .515 .0437 3.04 |
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O3 .3069 .2141 .8324 3.32 |
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O4 .5667 .3415 .809 3.07 |
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O5 .4289 .4852 .6791 2.32 |
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O6 .4481 .1745 .629 1.08 |
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|
MgGeO3 |
| |
Yamanaka T, Hirano M, Takeuchi Y |
|
American Mineralogist 70 (1985) 365-374 |
|
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to |
|
orthopyroxene (Pbca) type |
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_database_code_amcsd 0000977 |
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18.829 8.952 5.347 90 90 90 Pbca |
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atom x y z Biso |
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Mg1 .1232 .344 .3503 .55 |
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Mg2 .3774 .489 .3443 .51 |
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Ge1 .2709 .3454 .0408 .35 |
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Ge2 .4722 .3393 .8055 .37 |
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O1 .1787 .3409 .0188 .37 |
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O2 .3119 .5132 .0382 .63 |
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O3 .3071 .2104 .8337 .8 |
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O4 .5636 .3362 .8147 .56 |
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O5 .4299 .4863 .6689 .6 |
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O6 .4455 .1794 .6259 .34 |
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|
| |
|
MgGeO3 |
| |
Yamanaka T, Hirano M, Takeuchi Y |
|
American Mineralogist 70 (1985) 365-374 |
|
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to |
|
orthopyroxene (Pbca) type |
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T = 1023 K |
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_database_code_amcsd 0000978 |
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9.706 9.040 5.202 90 101.6 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 .9047 .25 .0057 .0057 .0155 0 .0003 0 |
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Mg2 0 .27 .25 .0068 .0058 .0128 0 .0001 0 |
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Ge .2993 .0944 .2127 .0035 .0046 .0129 -.0001 .0015 .0001 |
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O1 .1157 .0923 .1332 .0041 .0062 .0165 -.0012 .0011 -.0026 |
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O2 .3813 .2418 .3839 .0065 .0042 .0151 -.0013 .0004 -.0001 |
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O3 .3673 .068 .9091 .0060 .0075 .0181 -.0011 .0036 -.0030 |
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|
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|
| |
|
MgGeO3 |
| |
Yamanaka T, Hirano M, Takeuchi Y |
|
American Mineralogist 70 (1985) 365-374 |
|
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to |
|
orthopyroxene (Pbca) type |
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T = 893 K |
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_database_code_amcsd 0000979 |
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9.686 9.024 5.192 90 101.4 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 .9062 .25 .0052 .0045 .0156 0 -.0004 0 |
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Mg2 0 .2709 .25 .0061 .0049 .0167 0 -.0011 0 |
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Ge .2994 .0944 .2127 .0035 .0041 .0151 -.0001 -.0003 -.0001 |
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O1 .1166 .0906 .1319 .0038 .006 .0220 .0001 -.0009 -.0002 |
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O2 .3833 .2418 .3814 .0053 .0047 .0185 -.0014 -.0017 -.0017 |
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O3 .3588 .0677 .9088 .0047 .0046 .0201 -.0016 .0010 -.0021 |
|
|
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|
| |
|
MgGeO3 |
| |
Yamanaka T, Hirano M, Takeuchi Y |
|
American Mineralogist 70 (1985) 365-374 |
|
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to |
|
orthopyroxene (Pbca) type |
|
T = 693 K |
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_database_code_amcsd 0000980 |
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9.659 8.992 5.180 90 101.2 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 .9062 .25 .0039 .0028 .0106 0 -.0002 0 |
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Mg2 0 .2705 .25 .0044 .0034 .0108 0 .0002 0 |
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Ge .2997 .0944 .2121 .0027 .0027 .0094 -.0001 .0001 -.0001 |
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O1 .1164 .0911 .1337 .0030 .0034 .0146 -.0003 -.0006 -.0002 |
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O2 .3831 .2421 .3817 .0043 .0036 .0098 -.0012 -.0021 -.0013 |
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O3 .3599 .0686 .905 .0029 .0033 .0144 -.0008 .0014 -.0017 |
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|
| Download AMC data (View Text File)
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|
| |
|
MgGeO3 |
| |
Yamanaka T, Hirano M, Takeuchi Y |
|
American Mineralogist 70 (1985) 365-374 |
|
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to |
|
orthopyroxene (Pbca) type |
|
T = 483 K |
|
_database_code_amcsd 0000981 |
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9.640 8.978 5.173 90 101.1 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 .9068 .25 .0030 .0028 .0102 0 -.0003 0 |
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Mg2 0 .2704 .25 .0035 .0031 .0110 0 -.0004 0 |
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Ge .2999 .0944 .2117 .0021 .0025 .0104 -.0001 -.0002 .0000 |
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O1 .1166 .0906 .1324 .0024 .0038 .0100 -.0001 -.0010 .0000 |
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O2 .3828 .2427 .3806 .0036 .0029 .0115 -.0011 -.0026 -.0012 |
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O3 .3601 .0682 .9057 .0025 .0027 .0145 -.0008 .0007 -.0017 |
|
|
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|
| |
|
MgGeO3 |
| |
Yamanaka T, Hirano M, Takeuchi Y |
|
American Mineralogist 70 (1985) 365-374 |
|
A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to |
|
orthopyroxene (Pbca) type |
|
T = 293 K |
|
_database_code_amcsd 0000982 |
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9.605 8.940 5.160 90 100.9 90 C2/c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg1 0 .9071 .25 .0012 .0012 .0050 0 -.0002 0 |
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Mg2 0 .27 .25 .0014 .0014 .0044 0 -.0005 0 |
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Ge .3002 .0945 .2108 .0009 .0010 .0039 -.0001 -.0007 .0000 |
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O1 .116 .0909 .1325 .0033 .0013 .0065 -.0001 -.0006 .0005 |
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O2 .3826 .2435 .3814 .0012 .0013 .0049 -.0005 -.0006 -.0001 |
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O3 .3601 .0688 .9034 .0016 .0014 .0040 -.0006 .0001 -.0008 |
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|
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| |
|
Majorite |
|
Nakatsuka A, Yoshiasa A, Yamanaka T, Ito E |
|
American Mineralogist 84 (1999) 199-202 |
|
Structure refinement of birefringent Cr-bearing majorite |
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Mg3(Mg.34Si.34Al.18Cr.14)2Si3O12 |
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_database_code_amcsd 0002087 |
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11.512 11.512 11.515 90 90 90 *I4_1/a |
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.5 .25 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .5 .25 .375 .008 .008 .009 0 0 0 |
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Si2 .5 .25 .875 .008 .008 .005 0 0 0 |
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Si3 -.3749 .0001 .7497 .007 .009 .008 .001 0 0 |
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MgX1 .1250 -.0003 .2497 .006 .020 .024 0 .003 .011 |
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MgX2 0 .25 .6246 .019 .023 .005 -.011 0 0 |
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MgY1 .5 0 .5 .34 .006 .004 .003 .001 -.001 0 |
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SiY1 .5 0 .5 .34 .006 .004 .003 .001 -.001 0 |
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AlY1 .5 0 .5 .18 .006 .004 .003 .001 -.001 0 |
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CrY1 .5 0 .5 .14 .006 .004 .003 .001 -.001 0 |
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MgY2 .5 0 0 .34 .004 .005 .006 -.001 -.001 .003 |
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SiY2 .5 0 0 .34 .004 .005 .006 -.001 -.001 .003 |
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AlY2 .5 0 0 .18 .004 .005 .006 -.001 -.001 .003 |
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CrY2 .5 0 0 .14 .004 .005 .006 -.001 -.001 .003 |
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O1 .0331 .0503 .6547 .007 .014 .009 -.001 -.004 .006 |
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O2 .0326 -.0510 .8454 .006 .017 .021 -.003 .006 .012 |
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O3 .2173 .0955 .8000 .006 .010 .019 -.002 .000 -.007 |
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O4 .2172 -.0961 .7000 .007 .013 .014 -.001 .002 -.001 |
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O5 -.0511 .1546 .4679 .016 .014 .008 -.007 .001 .003 |
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O6 -.0951 .1989 .7819 .014 .015 .006 -.002 -.001 .001 |
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|
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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 |
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Sample: x = .05 |
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_database_code_amcsd 0002255 |
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11.4666 11.4666 11.4666 90 90 90 Ia-3d |
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atom x y z occ Biso |
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MgX .125 0 .25 .86 |
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MgY 0 0 0 .025 .38 |
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AlY 0 0 0 .950 .38 |
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SiY 0 0 0 .025 .38 |
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SiZ .375 0 .25 .36 |
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O -.03278 .05012 .15345 .52 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
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_database_code_amcsd 0002256 |
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11.4755 11.4755 11.4755 90 90 90 Ia-3d |
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atom x y z occ Biso |
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MgX .125 0 .25 .89 |
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MgY 0 0 0 .065 .37 |
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AlY 0 0 0 .870 .37 |
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SiY 0 0 0 .065 .37 |
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SiZ .375 0 .25 .41 |
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O -.03275 .05012 .15370 .58 |
|
|
| Download AMC data (View Text File)
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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 |
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_database_code_amcsd 0002257 |
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11.4915 11.4915 11.4915 90 90 90 Ia-3d |
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atom x y z occ Biso |
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MgX .125 0 .25 .80 |
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MgY 0 0 0 .119 .48 |
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AlY 0 0 0 .762 .48 |
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SiY 0 0 0 .119 .48 |
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SiZ .375 0 .25 .50 |
|
O -.03306 .05050 .15407 .72 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
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11.4833 11.4833 11.4833 90 90 90 Ia-3d |
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atom x y z occ Biso |
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MgX .125 0 .25 1.21 |
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MgY 0 0 0 .187 .26 |
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AlY 0 0 0 .626 .26 |
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SiY 0 0 0 .187 .26 |
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SiZ .375 0 .25 .50 |
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O -.03278 .05022 .15422 .82 |
|
|
| Download AMC data (View Text File)
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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 |
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atom x y z occ Biso |
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MgX .125 0 .25 1.07 |
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MgY 0 0 0 .260 .47 |
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AlY 0 0 0 .480 .47 |
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SiY 0 0 0 .260 .47 |
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SiZ .375 0 .25 .53 |
|
O -.03281 .05034 .15414 .86 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
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MgY 0 0 0 .320 .33 |
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AlY 0 0 0 .360 .33 |
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SiY 0 0 0 .320 .33 |
|
SiZ .375 0 .25 .58 |
|
O -.03246 .05031 .15459 1.02 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Majorite |
|
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 0002261 |
|
11.4833 11.4833 11.4833 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Biso |
|
MgX1 0 .25 .125 1.21 |
|
MgX2 .12495 0 .25 1.21 |
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MgY 0 0 0 .187 .26 |
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AlY 0 0 0 .626 .26 |
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SiY 0 0 0 .187 .26 |
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SiZ1 0 .25 .375 .50 |
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SiZ2 .37505 0 .25 .51 |
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O1 -.03273 .05009 .15398 .81 |
|
O2 .15438 -.03268 .05053 .83 |
|
O3 .05005 .15430 -.03292 .82 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Majorite |
|
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 0002262 |
|
11.4876 11.4876 11.4876 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Biso |
|
MgX1 0 .25 .125 1.07 |
|
MgX2 .12502 0 .25 1.06 |
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MgY 0 0 0 .260 .47 |
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AlY 0 0 0 .480 .47 |
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SiY 0 0 0 .260 .47 |
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SiZ1 0 .25 .375 .54 |
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SiZ2 .37505 0 .25 .52 |
|
O1 -.03272 .05022 .15410 .84 |
|
O2 .15435 -.03282 .05052 .89 |
|
O3 .05029 .15399 -.03288 .83 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Majorite |
|
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 0002263 |
|
11.4891 11.4891 11.4891 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Biso |
|
MgX1 0 .25 .125 1.48 |
|
MgX2 .12494 0 .25 1.46 |
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MgY 0 0 0 .320 .33 |
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AlY 0 0 0 .360 .33 |
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SiY 0 0 0 .320 .33 |
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SiZ1 0 .25 .375 .57 |
|
SiZ2 .37500 0 .25 .59 |
|
O1 -.03240 .05055 .15462 1.04 |
|
O2 .15446 -.03260 .05013 1.03 |
|
O3 .05023 .15470 -.03237 .99 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Nagai T, Hattori T, Yamanaka T |
|
American Mineralogist 85 (2000) 760-764 |
|
Compression mechanism of brucite: An investigation by the structural refinement |
|
under pressure |
|
Sample: P = .6 GPa |
|
_database_code_amcsd 0002432 |
|
3.1264 3.1264 4.7315 90 90 120 P-3m1 |
|
atom x y z |
|
Mg 0 0 0 |
|
O 1/3 2/3 .220 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Nagai T, Hattori T, Yamanaka T |
|
American Mineralogist 85 (2000) 760-764 |
|
Compression mechanism of brucite: An investigation by the structural refinement |
|
under pressure |
|
Sample: P = 2.5 GPa |
|
_database_code_amcsd 0002433 |
|
3.1090 3.1090 4.6573 90 90 120 P-3m1 |
|
atom x y z |
|
Mg 0 0 0 |
|
O 1/3 2/3 .226 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Nagai T, Hattori T, Yamanaka T |
|
American Mineralogist 85 (2000) 760-764 |
|
Compression mechanism of brucite: An investigation by the structural refinement |
|
under pressure |
|
Sample: P = 6.2 GPa |
|
_database_code_amcsd 0002434 |
|
3.0763 3.0763 4.549 90 90 120 P-3m1 |
|
atom x y z |
|
Mg 0 0 0 |
|
O 1/3 2/3 .235 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Nagai T, Hattori T, Yamanaka T |
|
American Mineralogist 85 (2000) 760-764 |
|
Compression mechanism of brucite: An investigation by the structural refinement |
|
under pressure |
|
Sample: P = 8.9 GPa |
|
_database_code_amcsd 0002435 |
|
3.0533 3.0533 4.475 90 90 120 P-3m1 |
|
atom x y z |
|
Mg 0 0 0 |
|
O 1/3 2/3 .246 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Nagai T, Hattori T, Yamanaka T |
|
American Mineralogist 85 (2000) 760-764 |
|
Compression mechanism of brucite: An investigation by the structural refinement |
|
under pressure |
|
Sample: P = 12.5 GPa |
|
_database_code_amcsd 0002436 |
|
3.0114 3.0114 4.353 90 90 120 P-3m1 |
|
atom x y z |
|
Mg 0 0 0 |
|
O 1/3 2/3 .250 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Nagai T, Hattori T, Yamanaka T |
|
American Mineralogist 85 (2000) 760-764 |
|
Compression mechanism of brucite: An investigation by the structural refinement |
|
under pressure |
|
Sample: P = 16.0 GPa |
|
_database_code_amcsd 0002437 |
|
3.0003 3.0003 4.325 90 90 120 P-3m1 |
|
atom x y z |
|
Mg 0 0 0 |
|
O 1/3 2/3 .246 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brucite |
|
Nagai T, Hattori T, Yamanaka T |
|
American Mineralogist 85 (2000) 760-764 |
|
Compression mechanism of brucite: An investigation by the structural refinement |
|
under pressure |
|
Sample: P = 18.0 GPa |
|
_database_code_amcsd 0002438 |
|
2.9838 2.9838 4.294 90 90 120 P-3m1 |
|
atom x y z |
|
Mg 0 0 0 |
|
O 1/3 2/3 .250 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinopyroxene |
| |
Hattori T, Nagai T, Yamanaka T, Werner S, Schulz H |
|
American Mineralogist 85 (2000) 1485-1491 |
|
Single-crystal X-ray diffraction study of FeGeO3 high-P clinopyroxene |
|
(C2/c) up to 8.2 GPa |
|
Sample at P = 0 GPa |
|
_database_code_amcsd 0002569 |
|
9.798 9.140 5.205 90 101.80 90 C2/c |
|
atom x y z Biso |
|
Fe1 0 .9076 .25 .56 |
|
Fe2 0 .2709 .25 .54 |
|
Ge .3006 .0925 .2161 .362 |
|
O1 .1186 .0899 .1388 .54 |
|
O2 .3840 .2402 .3833 .58 |
|
O3 .3583 .0647 .9161 .58 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinopyroxene |
| |
Hattori T, Nagai T, Yamanaka T, Werner S, Schulz H |
|
American Mineralogist 85 (2000) 1485-1491 |
|
Single-crystal X-ray diffraction study of FeGeO3 high-P clinopyroxene |
|
(C2/c) up to 8.2 GPa |
|
Sample at P = 1.5 GPa |
|
_database_code_amcsd 0002570 |
|
9.746 9.084 5.177 90 101.52 90 C2/c |
|
atom x y z Biso |
|
Fe1 0 .9084 .25 1.48 |
|
Fe2 0 .2715 .25 1.45 |
|
Ge .3011 .0927 .2155 1.38 |
|
O1 .1193 .0891 .1366 1.52 |
|
O2 .3875 .2418 .3845 1.87 |
|
O3 .3601 .0661 .9127 1.57 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinopyroxene |
| |
Hattori T, Nagai T, Yamanaka T, Werner S, Schulz H |
|
American Mineralogist 85 (2000) 1485-1491 |
|
Single-crystal X-ray diffraction study of FeGeO3 high-P clinopyroxene |
|
(C2/c) up to 8.2 GPa |
|
Sample at P = 4.5 GPa |
|
_database_code_amcsd 0002571 |
|
9.651 8.988 5.136 90 100.97 90 C2/c |
|
atom x y z Biso |
|
Fe1 0 .9101 .25 1.43 |
|
Fe2 0 .2723 .25 1.38 |
|
Ge .3015 .0936 .2145 1.27 |
|
O1 .1181 .0910 .1350 1.37 |
|
O2 .3860 .2440 .3879 1.47 |
|
O3 .3645 .0657 .9134 1.44 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinopyroxene |
| |
Hattori T, Nagai T, Yamanaka T, Werner S, Schulz H |
|
American Mineralogist 85 (2000) 1485-1491 |
|
Single-crystal X-ray diffraction study of FeGeO3 high-P clinopyroxene |
|
(C2/c) up to 8.2 GPa |
|
Sample at P = 7.4 GPa |
|
_database_code_amcsd 0002572 |
|
9.600 8.912 5.108 90 100.67 90 C2/c |
|
atom x y z Biso |
|
Fe1 0 .9111 .25 1.49 |
|
Fe2 0 .2727 .25 1.48 |
|
Ge .3023 .0941 .2138 1.41 |
|
O1 .1193 .0910 .1360 1.39 |
|
O2 .3806 .2465 .3867 1.67 |
|
O3 .3654 .0656 .9098 1.63 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinopyroxene |
| |
Hattori T, Nagai T, Yamanaka T, Werner S, Schulz H |
|
American Mineralogist 85 (2000) 1485-1491 |
|
Single-crystal X-ray diffraction study of FeGeO3 high-P clinopyroxene |
|
(C2/c) up to 8.2 GPa |
|
Sample at P = 8.2 GPa |
|
_database_code_amcsd 0002573 |
|
9.583 8.883 5.093 90 100.56 90 C2/c |
|
atom x y z Biso |
|
Fe1 0 .9115 .25 1.32 |
|
Fe2 0 .2728 .25 1.26 |
|
Ge .3022 .0943 .2136 1.27 |
|
O1 .1197 .0898 .1340 1.49 |
|
O2 .3820 .2463 .3848 1.63 |
|
O3 .3629 .0680 .9081 1.37 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinopyroxene |
| |
Hattori T, Nagai T, Yamanaka T, Werner S, Schulz H |
|
American Mineralogist 85 (2000) 1485-1491 |
|
Single-crystal X-ray diffraction study of FeGeO3 high-P clinopyroxene |
|
(C2/c) up to 8.2 GPa |
|
Sample: Ideal pyroxene structure |
|
_database_code_amcsd 0002574 |
|
9.287 8.400 4.850 90 100.025 90 C2/c |
|
atom x y z |
|
Fe1 0 11/12 .25 |
|
Fe2 0 .25 .25 |
|
Ge 5/16 1/12 3/16 |
|
O1 1/8 1/12 1/8 |
|
O2 3/8 .25 3/8 |
|
O3 3/8 1/12 7/8 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Perovskite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: CaTiO3, x = 0.0 |
|
_database_code_amcsd 0002890 |
|
5.4043 5.4224 7.6510 90 90 90 Pbnm |
|
atom x y z Biso |
|
Ca .9916 .0123 .25 .62 |
|
Ti .5 0 0 .45 |
|
O1 .0586 .4687 .25 1.2 |
|
O2 .713 .288 .0371 1.3 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: Ca.75Sr.25TiO3, x = 0.25 |
|
_database_code_amcsd 0002891 |
|
5.4440 5.4591 7.7213 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Ca .9942 .0090 .25 .75 .88 |
|
Sr .9942 .0090 .25 .25 .88 |
|
Ti .5 0 0 .28 |
|
O1 .035 .483 .25 1.16 |
|
O2 .721 .281 .031 2.3 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: Ca.5Sr.5TiO3, x = 0.5 |
|
_database_code_amcsd 0002892 |
|
5.4677 5.4713 7.7390 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Ca .9971 .0080 .25 .5 .77 |
|
Sr .9971 .0080 .25 .5 .77 |
|
Ti .5 0 0 .72 |
|
O1 .025 .496 .25 1.2 |
|
O2 .730 .269 .025 1.8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tausonite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: Ca.4Sr.6TiO3, x = 0.6 |
|
_database_code_amcsd 0002893 |
|
5.4784 5.4791 7.7517 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Ca .9975 .0053 .25 .4 .74 |
|
Sr .9975 .0053 .25 .6 .74 |
|
Ti .5 0 0 .82 |
|
O1 .005 .496 .25 1.5 |
|
O2 .739 .262 .022 1.6 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tausonite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: Ca.35Sr.65TiO3, x = 0.65 |
|
_database_code_amcsd 0002894 |
|
5.4801 5.4801 7.7619 90 90 90 I4/mcm |
|
atom x y z occ Biso |
|
Ca 0 .5 .25 .35 .65 |
|
Sr 0 .5 .25 .65 .65 |
|
Ti 0 0 0 .66 |
|
O1 0 0 .25 1.6 |
|
O2 .776 .276 0 1.7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tausonite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: SrTiO3, x = 1.0 |
|
_database_code_amcsd 0002895 |
|
5.5202 5.5202 7.8067 90 90 90 Pbnm |
|
atom x y z Biso |
|
Sr 0 0 .25 .48 |
|
Ti .5 0 0 .40 |
|
O1 0 .5 .25 1.3 |
|
O2 .75 .25 0 1.6 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tausonite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: P = 4.1 GPa, Ca.35Sr.65TiO3 |
|
_database_code_amcsd 0002896 |
|
5.423 5.420 7.647 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Ca .969 .024 .25 .35 .76 |
|
Sr .969 .024 .25 .65 .76 |
|
Ti 0 .5 0 .62 |
|
O1 .035 .527 .25 1.43 |
|
O2 .765 .243 .011 1.32 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tausonite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
|
Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
|
Sample: P = 7.0 GPa, Ca.35Sr.65TiO3 |
|
_database_code_amcsd 0002897 |
|
5.415 5.412 7.637 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Ca .988 .012 .25 .35 .22 |
|
Sr .988 .012 .25 .65 .22 |
|
Ti 0 .5 0 .51 |
|
O1 .036 .543 .25 2.20 |
|
O2 .768 .233 .010 .75 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Goethite |
|
Nagai T, Kagi H, Yamanaka T |
|
American Mineralogist 88 (2003) 1423-1427 |
|
Variation of hydrogen bonded O...O distances in goethite at high pressure |
|
Sample at P = 0 GPa |
|
_database_code_amcsd 0003165 |
|
4.6250 9.9900 3.0370 90 90 90 Pbnm |
|
atom x y z |
|
Fe -.045 .145 .25 |
|
O1 .288 -.199 .25 |
|
O2 -.198 -.053 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Goethite |
|
Nagai T, Kagi H, Yamanaka T |
|
American Mineralogist 88 (2003) 1423-1427 |
|
Variation of hydrogen bonded O...O distances in goethite at high pressure |
|
Sample at P = 0.5 GPa |
|
_database_code_amcsd 0003166 |
|
4.6152 9.9870 3.0316 90 90 90 Pbnm |
|
atom x y z |
|
Fe -.0485 .1466 .25 |
|
O1 .288 -.1968 .25 |
|
O2 -.198 -.0541 .25 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Goethite |
|
Nagai T, Kagi H, Yamanaka T |
|
American Mineralogist 88 (2003) 1423-1427 |
|
Variation of hydrogen bonded O...O distances in goethite at high pressure |
|
Sample at P = 2.8 GPa |
|
_database_code_amcsd 0003167 |
|
4.5692 9.9428 3.0163 90 90 90 Pbnm |
|
atom x y z |
|
Fe -.0491 .1460 .25 |
|
O1 .288 -.1964 .25 |
|
O2 -.200 -.0538 .25 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Goethite |
|
Nagai T, Kagi H, Yamanaka T |
|
American Mineralogist 88 (2003) 1423-1427 |
|
Variation of hydrogen bonded O...O distances in goethite at high pressure |
|
Sample at P = 6.3 GPa |
|
_database_code_amcsd 0003168 |
|
4.5086 9.8759 2.9910 90 90 90 Pbnm |
|
atom x y z |
|
Fe -.0472 .1454 .25 |
|
O1 .295 -.1960 .25 |
|
O2 -.203 -.0538 .25 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Goethite |
|
Nagai T, Kagi H, Yamanaka T |
|
American Mineralogist 88 (2003) 1423-1427 |
|
Variation of hydrogen bonded O...O distances in goethite at high pressure |
|
Sample at P = 9.0 GPa |
|
_database_code_amcsd 0003169 |
|
4.4683 9.8334 2.9739 90 90 90 Pbnm |
|
atom x y z |
|
Fe -.0457 .1444 .25 |
|
O1 .306 -.1961 .25 |
|
O2 -.207 -.0520 .25 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 0.0001 GPa |
|
_database_code_amcsd 0003868 |
|
4.729 4.729 13.559 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .36029 .51 |
|
Si 0 0 .15773 .30 |
|
O .3230 .0366 .23956 .39 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 2.5 GPa |
|
_database_code_amcsd 0003869 |
|
4.707 4.707 13.474 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3592 .65 |
|
Si 0 0 .1574 .49 |
|
O .3232 .0365 .2401 .49 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 5.7 GPa |
|
_database_code_amcsd 0003870 |
|
4.697 4.697 13.408 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3582 .63 |
|
Si 0 0 .1575 .39 |
|
O .3225 .0365 .2403 .45 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 7.8 GPa |
|
_database_code_amcsd 0003871 |
|
4.688 4.688 13.354 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3577 .41 |
|
Si 0 0 .1572 .28 |
|
O .3261 .0384 .2408 .47 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgGeO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 0.0001 GPa |
|
_database_code_amcsd 0003872 |
|
4.9375 4.9375 13.743 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3590 .56 |
|
Ge 0 0 .15363 .36 |
|
O .3170 .0273 .2436 .53 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgGeO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 1.8 GPa |
|
_database_code_amcsd 0003873 |
|
4.923 4.923 13.687 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3592 .42 |
|
Ge 0 0 .1534 .26 |
|
O .3169 .0268 .2439 .35 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgGeO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 4.7 GPa |
|
_database_code_amcsd 0003874 |
|
4.907 4.907 13.605 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3589 .35 |
|
Ge 0 0 .1536 .18 |
|
O .3164 .0261 .2440 .24 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgGeO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 8.1 GPa |
|
_database_code_amcsd 0003875 |
|
4.880 4.880 13.502 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3587 .37 |
|
Ge 0 0 .1535 .19 |
|
O .3183 .0262 .2445 .19 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgGeO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 9.3 GPa |
|
_database_code_amcsd 0003876 |
|
4.871 4.871 13.458 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3581 .33 |
|
Ge 0 0 .1528 .29 |
|
O .3157 .0244 .2447 .24 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgTiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 0.0001 GPa |
|
_database_code_amcsd 0003877 |
|
5.0540 5.0540 13.898 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .35563 .54 |
|
Ti 0 0 .14496 .41 |
|
O .3159 .0218 .24641 .51 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgTiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 3.1 GPa |
|
_database_code_amcsd 0003878 |
|
5.028 5.028 13.79 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3560 .58 |
|
Ti 0 0 .1447 .31 |
|
O .3167 .0222 .2473 .52 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgTiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 5.8 GPa |
|
_database_code_amcsd 0003879 |
|
5.006 5.006 13.689 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3559 .48 |
|
Ti 0 0 .1453 .25 |
|
O .3152 .0222 .2474 .40 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgTiO3 |
| |
Yamanaka T, Komatsu Y, Sugahara M, Nagai T |
|
American Mineralogist 90 (2005) 1301-1307 |
|
Structure change of MgSiO3, MgGeO3, and MgTiO3 ilmenites under compression |
|
Sample: P = 8.1 GPa |
|
_database_code_amcsd 0003880 |
|
4.992 4.992 13.609 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .3560 .50 |
|
Ti 0 0 .1446 .02 |
|
O .3143 .0199 .2473 .45 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = .0001 GPa |
|
_database_code_amcsd 0004129 |
|
4.7781 4.9305 6.8990 90 90 90 Pbnm |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5141 .5560 .25 .47 .0058 .0052 .0069 .0006 .0000 .0000 |
|
Si .5 0 .5 .27 .0035 .0034 .0032 -.0004 -.0003 -.0001 |
|
O1 .1018 .4665 .25 .31 .0037 .0037 .0045 .0000 .0000 .0000 |
|
O2 .1962 .2013 .5526 .38 .0047 .0050 .0048 .0004 .0006 .0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = 7.8 GPa |
|
_database_code_amcsd 0004130 |
|
4.722 4.880 6.825 90 90 90 Pbnm |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5152 .5585 .25 .43 .0047 .0039 .0078 .0009 .0000 .0000 |
|
Si .5 0 .5 .21 .0017 .0036 .0030 .0001 .0001 -.0007 |
|
O1 .1040 .4646 .25 .25 .0032 .0032 .0032 .0000 .0000 .0000 |
|
O2 .1926 .2012 .5531 .28 .0035 .0035 .0035 .0000 .0000 .0000 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = 10.0 GPa |
|
_database_code_amcsd 0004131 |
|
4.7148 4.8741 6.8051 90 90 90 Pbnm |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5153 .5582 .25 .36 .0033 .0041 .0063 .0005 .0000 .0000 |
|
Si .5 0 .5 .24 .0019 .0040 .0031 .0002 .0007 -.0001 |
|
O1 .1034 .4655 .25 .29 .0035 .0047 .0028 .0017 .0000 .0000 |
|
O2 .1945 .2000 .5533 .30 .0047 .0030 .0037 -.0002 -.0002 .0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = 15.0 GPa |
|
_database_code_amcsd 0004132 |
|
4.701 4.870 6.782 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .5196 .5590 .25 .38 |
|
Si .5 0 .5 .27 |
|
O1 .1046 .4679 .25 .41 |
|
O2 .1933 .2003 .5536 .39 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaFe2O4 |
| |
Yamanaka T, Uchida A, Nakamoto Y |
| |
American Mineralogist 93 (2008) 1874-1881 |
|
Structural transition of post-spinel phases CaMn2O4, CaFe2O4, and CaTi2O4 |
|
under high pressures up to 80 GPa |
|
Locality: synthetic |
|
Note: Pressure = 63.3 GPa |
|
_database_code_amcsd 0004768 |
|
8.376 9.551 8.353 90 90 90 Pnam |
|
atom x y z |
|
Ca1 .780 .332 .25 |
|
Ca2 .715 .851 .085 |
|
Fe1 .397 .390 .25 |
|
Fe2 .403 .898 .25 |
|
Fe3 .567 .614 .087 |
|
Fe4 .087 .395 .082 |
|
O1 .208 .838 .25 |
|
O2 .136 .534 .25 |
|
O3 .494 .227 .25 |
|
O4 .410 .574 .25 |
|
O5 .787 .160 .073 |
|
O6 .885 .477 .083 |
|
O7 .485 .779 .090 |
|
O8 .085 .078 .116 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaTi2O4 |
| |
Yamanaka T, Uchida A, Nakamoto Y |
| |
American Mineralogist 93 (2008) 1874-1881 |
|
Structural transition of post-spinel phases CaMn2O4, CaFe2O4, and CaTi2O4 |
|
under high pressures up to 80 GPa |
|
Locality: synthetic |
|
Note: Pressure = 80 GPa |
|
_database_code_amcsd 0004769 |
|
9.086 9.335 8.585 90 90 90 Bbmm |
|
atom x y z |
|
Ca1 .381 .25 0 |
|
Ca2 .118 .75 .166 |
|
Ti1 .127 .064 0 |
|
Ti2 .372 .935 .1667 |
|
O11 .5 0 .0 |
|
O12 0 0 .1667 |
|
O21 .059 .25 0 |
|
O22 .440 .75 .166 |
|
O31 .230 -.106 0 |
|
O32 .269 .393 .1667 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Ishii M, Hiraishi J, Yamanaka T |
| |
Physics and Chemistry of Minerals 8 (1982) 64-68 |
|
Structure and lattice vibrations of Mg-Al spinel solid solution |
|
Sample: Stoichiometric MgO.Al2O3 |
|
_database_code_amcsd 0007349 |
|
8.0806 8.0806 8.0806 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .0230 .0230 .0230 0 0 0 |
|
Al .625 .625 .625 .0248 .0248 .0248 -.0007 -.0007 -.0007 |
|
O .3873 .3873 .3873 .0333 .0333 .0333 .0005 .0005 .0005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Ishii M, Hiraishi J, Yamanaka T |
| |
Physics and Chemistry of Minerals 8 (1982) 64-68 |
|
Structure and lattice vibrations of Mg-Al spinel solid solution |
|
Sample: Nonstoichiometric MgO.3Al2O3 |
|
_database_code_amcsd 0007350 |
|
8.0878 8.0878 8.0878 90 90 90 Fd3m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .398 .0269 .0269 .0269 0 0 0 |
|
Al 0 0 0 .529 .0269 .0269 .0269 0 0 0 |
|
Al .625 .625 .625 .936 .0237 .0237 .0237 -.0008 -.0008 -.0008 |
|
O .3869 .3869 .3869 .0380 .0380 .0380 .0005 .0005 .0005 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: T = 20 C |
|
_database_code_amcsd 0007399 |
|
8.0454 8.0454 8.0454 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00092 .00092 .00092 -.00001 -.00001 -.00001 |
|
Si 0 0 0 .00083 .00083 .00083 0 0 0 |
|
O .3689 .3689 .3689 .00122 .00122 .00122 -.00007 -.00007 -.00007 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: T = 200 C |
|
_database_code_amcsd 0007400 |
|
8.0586 8.0586 8.0586 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00147 .00147 .00147 -.00010 -.00010 -.00010 |
|
Si 0 0 0 .00122 .00122 .00122 0 0 0 |
|
O .3688 .3688 .3688 .00186 .00186 .00186 -.00027 -.00027 -.00027 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: T = 400 C |
|
_database_code_amcsd 0007401 |
|
8.0739 8.0739 8.0739 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00139 .00139 .00139 -.00014 -.00014 -.00014 |
|
Si 0 0 0 .00181 .00181 .00181 0 0 0 |
|
O .3687 .3687 .3687 .00190 .00190 .00190 -.00043 -.00043 -.00043 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: T = 600 C |
|
_database_code_amcsd 0007402 |
|
8.0867 8.0867 8.0867 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00122 .00122 .00122 -.00009 -.00009 -.00009 |
|
Si 0 0 0 .00188 .00188 .00188 0 0 0 |
|
O .3685 .3685 .3685 .00224 .00224 .00224 -.00032 -.00032 -.00032 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: T = 700 C |
|
_database_code_amcsd 0007403 |
|
8.0916 8.0916 8.0916 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00423 .00423 .00423 -.00035 -.00035 -.00035 |
|
Si 0 0 0 .00432 .00432 .00432 0 0 0 |
|
O .3685 .3685 .3685 .00561 .00561 .00561 -.00050 -.00050 -.00050 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: T = 20 C |
|
_database_code_amcsd 0007404 |
|
8.2374 8.2374 8.2374 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe .625 .625 .625 .00121 .00121 .00121 -.00005 -.00005 -.00005 |
|
Si 0 0 0 .00118 .00118 .00118 0 0 0 |
|
O .3658 .3658 .3658 .00137 .00137 .00137 -.00005 -.00005 -.00005 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: T = 200 C |
|
_database_code_amcsd 0007405 |
|
8.2513 8.2513 8.2513 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe .625 .625 .625 .00402 .00402 .00402 -.00013 -.00013 -.00013 |
|
Si 0 0 0 .00354 .00354 .00354 0 0 0 |
|
O .3658 .3658 .3658 .00472 .00472 .00472 -.00010 -.00010 -.00010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: T = 400 C |
|
_database_code_amcsd 0007406 |
|
8.2644 8.2644 8.2644 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe .625 .625 .625 .00529 .00529 .00529 -.00006 -.00006 -.00006 |
|
Si 0 0 0 .00476 .00476 .00476 0 0 0 |
|
O .3658 .3658 .3658 .00558 .00558 .00558 -.00011 -.00011 -.00011 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: T = 600 C |
|
_database_code_amcsd 0007407 |
|
8.3114 8.3114 8.3114 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe .625 .625 .625 .00687 .00687 .00687 -.00019 -.00019 -.00019 |
|
Si 0 0 0 .00654 .00654 .00654 0 0 0 |
|
O .3657 .3657 .3657 .00763 .00763 .00763 -.00087 -.00087 -.00087 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: T = 700 C |
|
_database_code_amcsd 0007408 |
|
8.3398 8.3398 8.3398 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe .625 .625 .625 .00712 .00712 .00712 -.00068 -.00068 -.00068 |
|
Si 0 0 0 .00760 .00760 .00760 0 0 0 |
|
O .3654 .3654 .3654 .00854 .00854 .00854 -.00102 -.00102 -.00102 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: Duration time: 0-3 h |
|
_database_code_amcsd 0007409 |
|
8.0916 8.0916 8.0916 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00423 .00423 .00423 -.00035 -.00035 -.00035 |
|
Si 0 0 0 .00432 .00432 .00432 0 0 0 |
|
O .3685 .3685 .3685 .00561 .00561 .00561 -.00050 -.00050 -.00050 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: Duration time: 4-7 h |
|
_database_code_amcsd 0007410 |
|
8.0895 8.0895 8.0895 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00431 .00431 .00431 -.00037 -.00037 -.00037 |
|
Si 0 0 0 .00442 .00442 .00442 0 0 0 |
|
O .3680 .3680 .3680 .00550 .00550 .00550 -.00042 -.00042 -.00042 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: Duration time: 8-11 h |
|
_database_code_amcsd 0007411 |
|
8.0876 8.0876 8.0876 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00431 .00431 .00431 -.00039 -.00039 -.00039 |
|
Si 0 0 0 .00463 .00463 .00463 0 0 0 |
|
O .3680 .3680 .3680 .00532 .00532 .00532 -.00043 -.00043 -.00043 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: Duration time: 26-29 h |
|
_database_code_amcsd 0007412 |
|
8.0868 8.0868 8.0868 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00447 .00447 .00447 -.00039 -.00039 -.00039 |
|
Si 0 0 0 .00473 .00473 .00473 0 0 0 |
|
O .3678 .3678 .3678 .00539 .00539 .00539 -.00054 -.00054 -.00054 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: Duration time: 48-51 h |
|
_database_code_amcsd 0007413 |
|
8.0860 8.0860 8.0860 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00486 .00486 .00486 -.00045 -.00045 -.00045 |
|
Si 0 0 0 .00521 .00521 .00521 0 0 0 |
|
O .3675 .3675 .3675 .00535 .00535 .00535 -.00055 -.00055 -.00055 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni2SiO4 |
| |
Yamanaka T |
| |
Physics and Chemistry of Minerals 13 (1986) 227-232 |
|
Crystal structures of Ni2SiO4 and Fe2SiO4 as a function of |
|
temperature and heating duration |
|
Sample: Duration time: quenched |
|
_database_code_amcsd 0007414 |
|
8.0356 8.0356 8.0356 90 90 90 Fd3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ni .625 .625 .625 .00156 .00156 .00156 -.00009 -.00009 -.00009 |
|
Si 0 0 0 .00276 .00276 .00276 0 0 0 |
|
O .3686 .3686 .3686 .00267 .00267 .00267 -.00016 -.00016 -.00016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Portlandite |
|
Nagai T, Ito T, Hattori T, Yamanaka T |
| |
Physics and Chemistry of Minerals 27 (2000) 462-466 |
|
Compression mechanism and amorphization of portlandite, |
|
Ca(OH)2: structural refinement under pressure |
|
Sample: P = 0.5 GPa |
|
_database_code_amcsd 0008414 |
|
3.5682 3.5682 4.8625 90 90 120 P-3m1 |
|
atom x y z Biso |
|
Ca 0 0 0 .30 |
|
OH 1/3 2/3 .233 1.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Portlandite |
|
Nagai T, Ito T, Hattori T, Yamanaka T |
| |
Physics and Chemistry of Minerals 27 (2000) 462-466 |
|
Compression mechanism and amorphization of portlandite, |
|
Ca(OH)2: structural refinement under pressure |
|
Sample: P = 2.4 GPa |
|
_database_code_amcsd 0008415 |
|
3.5338 3.5338 4.7120 90 90 120 P-3m1 |
|
atom x y z Biso |
|
Ca 0 0 0 .33 |
|
OH 1/3 2/3 .244 1.2 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Portlandite |
|
Nagai T, Ito T, Hattori T, Yamanaka T |
| |
Physics and Chemistry of Minerals 27 (2000) 462-466 |
|
Compression mechanism and amorphization of portlandite, |
|
Ca(OH)2: structural refinement under pressure |
|
Sample: P = 4.3 GPa |
|
_database_code_amcsd 0008416 |
|
3.5104 3.5104 4.6294 90 90 120 P-3m1 |
|
atom x y z Biso |
|
Ca 0 0 0 .27 |
|
OH 1/3 2/3 .249 .9 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Portlandite |
|
Nagai T, Ito T, Hattori T, Yamanaka T |
| |
Physics and Chemistry of Minerals 27 (2000) 462-466 |
|
Compression mechanism and amorphization of portlandite, |
|
Ca(OH)2: structural refinement under pressure |
|
Sample: P = 6.3 GPa |
|
_database_code_amcsd 0008417 |
|
3.4806 3.4806 4.5352 90 90 120 P-3m1 |
|
atom x y z Biso |
|
Ca 0 0 0 .38 |
|
OH 1/3 2/3 .258 .9 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Portlandite |
|
Nagai T, Ito T, Hattori T, Yamanaka T |
| |
Physics and Chemistry of Minerals 27 (2000) 462-466 |
|
Compression mechanism and amorphization of portlandite, |
|
Ca(OH)2: structural refinement under pressure |
|
Sample: P = 8.1 GPa |
|
_database_code_amcsd 0008418 |
|
3.4575 3.4575 4.451 90 90 120 P-3m1 |
|
atom x y z Biso |
|
Ca 0 0 0 .8 |
|
OH 1/3 2/3 .266 1.8 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Portlandite |
|
Nagai T, Ito T, Hattori T, Yamanaka T |
| |
Physics and Chemistry of Minerals 27 (2000) 462-466 |
|
Compression mechanism and amorphization of portlandite, |
|
Ca(OH)2: structural refinement under pressure |
|
Sample: P = 9.7 GPa |
|
_database_code_amcsd 0008419 |
|
3.442 3.442 4.4053 90 90 120 P-3m1 |
|
atom x y z Biso |
|
Ca 0 0 0 .5 |
|
OH 1/3 2/3 .272 2.2 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnetite |
|
Yamanaka T, Shimazu H, Ota K |
| |
Physics and Chemistry of Minerals 28 (2001) 110-118 |
|
Electric conductivity of Fe2SiO4-Fe3O4 spinel solid solutions |
|
Sample: Fe(3-x)SixO4, x = 0.000, synthesized at 1200 C, 6 GPa |
|
_database_code_amcsd 0008502 |
|
8.394 8.394 8.394 90 90 90 Fd3m |
|
atom x y z |
|
FeO .625 .625 .625 |
|
FeT 0 0 0 |
|
O .3798 .3798 .3798 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnetite |
|
Yamanaka T, Shimazu H, Ota K |
| |
Physics and Chemistry of Minerals 28 (2001) 110-118 |
|
Electric conductivity of Fe2SiO4-Fe3O4 spinel solid solutions |
|
Sample: Fe(3-x)SixO4, x = 0.090, synthesized at 1200 C, 6 GPa |
|
_database_code_amcsd 0008503 |
|
8.392 8.392 8.392 90 90 90 Fd3m |
|
atom x y z occ |
|
FeO .625 .625 .625 .998 |
|
SiO .625 .625 .625 .002 |
|
FeT 0 0 0 .914 |
|
SiT 0 0 0 .086 |
|
O .3792 .3792 .3792 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe2.712Si.288O4 |
| |
Yamanaka T, Shimazu H, Ota K |
| |
Physics and Chemistry of Minerals 28 (2001) 110-118 |
|
Electric conductivity of Fe2SiO4-Fe3O4 spinel solid solutions |
|
Sample: Fe(3-x)SixO4, x = 0.288, synthesized at 1200 C, 10 GPa |
|
_database_code_amcsd 0008504 |
|
8.374 8.374 8.374 90 90 90 Fd3m |
|
atom x y z occ |
|
FeO .625 .625 .625 .975 |
|
SiO .625 .625 .625 .029 |
|
FeT 0 0 0 .769 |
|
SiT 0 0 0 .231 |
|
O .3769 .3769 .3769 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe2.25Si.75O4 |
| |
Yamanaka T, Shimazu H, Ota K |
| |
Physics and Chemistry of Minerals 28 (2001) 110-118 |
|
Electric conductivity of Fe2SiO4-Fe3O4 spinel solid solutions |
|
Sample: Fe(3-x)SixO4, x = 0.750, synthesized at 1200 C, 10 GPa |
|
_database_code_amcsd 0008505 |
|
8.286 8.286 8.286 90 90 90 Fd3m |
|
atom x y z occ |
|
FeO .625 .625 .625 .963 |
|
SiO .625 .625 .625 .037 |
|
FeT 0 0 0 .324 |
|
SiT 0 0 0 .676 |
|
O .3700 .3700 .3700 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe2.18Si.92O4 |
| |
Yamanaka T, Shimazu H, Ota K |
| |
Physics and Chemistry of Minerals 28 (2001) 110-118 |
|
Electric conductivity of Fe2SiO4-Fe3O4 spinel solid solutions |
|
Sample: Fe(3-x)SixO4, x = 0.920, synthesized at 1200 C, 10 GPa |
|
_database_code_amcsd 0008506 |
|
8.256 8.256 8.256 90 90 90 Fd3m |
|
atom x y z occ |
|
FeO .625 .625 .625 .985 |
|
SiO .625 .625 .625 .015 |
|
FeT 0 0 0 .110 |
|
SiT 0 0 0 .890 |
|
O .3666 .3666 .3666 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fe2SiO4 |
| |
Yamanaka T, Shimazu H, Ota K |
| |
Physics and Chemistry of Minerals 28 (2001) 110-118 |
|
Electric conductivity of Fe2SiO4-Fe3O4 spinel solid solutions |
|
Sample: Fe(3-x)SixO4, x = 1.000, synthesized at 1200 C, 10 GPa |
|
_database_code_amcsd 0008507 |
|
8.2374 8.2374 8.2374 90 90 90 Fd3m |
|
atom x y z occ |
|
FeO .625 .625 .625 .987 |
|
SiO .625 .625 .625 .013 |
|
FeT 0 0 0 .026 |
|
SiT 0 0 0 .974 |
|
O .3656 .3656 .3656 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Yamanaka T, Fukuda T, Tsuchiya J |
| |
Physics and Chemistry of Minerals 29 (2002) 633-641 |
|
Bonding character of SiO2 stishovite under high pressures up to 30 GPa |
|
Sample: P = 1 atm |
|
_database_code_amcsd 0008735 |
|
4.1812 4.1812 2.6662 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .0045 .0045 .0037 .0002 0 0 |
|
O .3063 .3063 0 .0051 .0051 .0036 -.0009 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Yamanaka T, Fukuda T, Tsuchiya J |
| |
Physics and Chemistry of Minerals 29 (2002) 633-641 |
|
Bonding character of SiO2 stishovite under high pressures up to 30 GPa |
|
Sample: P = 5.23 GPa |
|
_database_code_amcsd 0008736 |
|
4.152 4.152 2.6590 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .0126 .0126 .0261 .0004 0 0 |
|
O .3063 .3063 0 .0075 .0075 .0031 .0005 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Yamanaka T, Fukuda T, Tsuchiya J |
| |
Physics and Chemistry of Minerals 29 (2002) 633-641 |
|
Bonding character of SiO2 stishovite under high pressures up to 30 GPa |
|
Sample: P = 9.26 GPa |
|
_database_code_amcsd 0008737 |
|
4.134 4.134 2.6540 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .0055 .0055 .0142 .0021 0 0 |
|
O .3056 .3056 0 .0051 .0051 .0090 .0009 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Yamanaka T, Fukuda T, Tsuchiya J |
| |
Physics and Chemistry of Minerals 29 (2002) 633-641 |
|
Bonding character of SiO2 stishovite under high pressures up to 30 GPa |
|
Sample: P = 12.3 GPa |
|
_database_code_amcsd 0008738 |
|
4.118 4.118 2.649 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .0088 .0088 .0103 .0009 0 0 |
|
O .3058 .3058 0 .0104 .0104 .0054 .0007 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stishovite |
|
Yamanaka T, Fukuda T, Tsuchiya J |
| |
Physics and Chemistry of Minerals 29 (2002) 633-641 |
|
Bonding character of SiO2 stishovite under high pressures up to 30 GPa |
|
Sample: P = 29.1 GPa |
|
_database_code_amcsd 0008739 |
|
4.044 4.044 2.619 90 90 90 P4_2/mnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si 0 0 0 .0035 .0035 .0131 .0019 0 0 |
|
O .3039 .3039 0 .0095 .0095 .0074 .0004 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilmenite |
|
Yamanaka T, Komatsu Y, Nomori H |
| |
Physics and Chemistry of Minerals 34 (2007) 307-318 |
|
Electron density distribution of FeTiO3 ilmenite under high pressure analyzed |
|
by MEM using single crystal diffraction intensities |
|
Locality: synthetic |
|
Sample: P = 1 atm |
|
_database_code_amcsd 0009082 |
|
5.08810 5.08810 14.0910 90 90 120 R-3 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 0 .355430 .457 .00582 .00582 .005732 .00291 0 0 |
|
Ti 0 0 .146429 .352 .00433 .00433 .004709 .00217 0 0 |
|
O .31717 .02351 .24498 .48 .0050 .0057 .006784 .00209 .000221 .001462 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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