|
Fe(OH)2 |
| |
Parise J B, Marshall W G, Smith R I, Lutz H D, Moller H, |
 |
American Mineralogist 85 (2000) 189-193 |
|
The nuclear and magnetic structure of "white rust"-Fe(OH0.86D0.14)2 |
|
Sample: T = 10 K |
|
_database_code_amcsd 0002343 |
|
3.25919 3.25919 4.5765 90 90 120 P-3m1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
H 1/3 2/3 .4202 .857 .0413 .0413 .028 .0207 0 0 |
|
Fe 0 0 0 .0022 |
|
O 1/3 2/3 .2234 .0032 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fe(OH)2 |
| |
Parise J B, Marshall W G, Smith R I, Lutz H D, Moller H, |
|
American Mineralogist 85 (2000) 189-193 |
|
The nuclear and magnetic structure of "white rust"-Fe(OH0.86D0.14)2 |
|
Sample: T = 150 K |
|
_database_code_amcsd 0002344 |
|
3.26238 3.26238 4.5822 90 90 120 P-3m1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
H 1/3 2/3 .4129 .863 .0437 .0437 .040 .0218 0 0 |
|
Fe 0 0 0 .0039 |
|
O 1/3 2/3 .2226 .0045 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fe(OH)2 |
| |
Parise J B, Marshall W G, Smith R I, Lutz H D, Moller H, |
|
American Mineralogist 85 (2000) 189-193 |
|
The nuclear and magnetic structure of "white rust"-Fe(OH0.86D0.14)2 |
|
Sample: T = 300 K |
|
_database_code_amcsd 0002345 |
|
3.26515 3.26515 4.6013 90 90 120 P-3m1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
H 1/3 2/3 .4111 .864 .0532 .0532 .039 .0266 0 0 |
|
Fe 0 0 0 .0073 |
|
O 1/3 2/3 .2213 .0068 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
 |
Lager G A, Ulmer P, Miletich R, Marshall W G |
|
American Mineralogist 86 (2001) 176-180 |
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O-D...O bond geometry in OD-chondrodite |
|
_database_code_amcsd 0002625 |
|
4.74711 10.34888 7.90228 108.678 90 90 P2_1/b |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .5 0 .5 .0062 |
|
Mg2 .00757 .17530 .30786 .0058 |
|
Mg3 .48867 .88362 .07700 .0057 |
|
Si .07907 .14085 .70210 .0030 |
|
O1 .77429 .00303 .29532 .0057 |
|
O2 .72763 .24381 .12865 .0049 |
|
O3 .22440 .16834 .52880 .0067 |
|
O4 .26198 .85634 .29678 .0064 |
|
O5 .26277 .05998 .10482 .0123 .0138 .0091 .0137 .0060 .0096 .0037 |
|
D1 .0886 .0192 .0168 .0467 .048 .030 .052 -.002 -.032 -.002 |
|
D2 .4339 .1002 .2035 .0385 .032 .048 .030 -.001 -.008 .005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinochlore |
|
Welch M D, Marshall W G |
|
American Mineralogist 86 (2001) 1380-1386 |
|
High-pressure behaviour of clinochlore |
|
Sample: P = 0 GPa |
|
_database_code_amcsd 0002739 |
|
5.332 9.224 14.414 90 97.07 90 C2/m |
|
atom x y z occ Uiso |
|
Mg1 0 0 0 .008 |
|
Mg2 0 .353 0 .008 |
|
Mg3 0 .160 .5 .015 |
|
Al4 0 .5 .5 .015 |
|
SiT .224 .166 .193 .75 .018 |
|
AlT .224 .166 .193 .25 .018 |
|
O1 .185 .172 .080 .015 |
|
O2 .228 0 .234 .023 |
|
O3 .509 .220 .231 .038 |
|
O4 .181 .5 .068 .013 |
|
O5 .168 0 .435 .026 |
|
O6 .135 .337 .430 .017 |
|
D1 .200 .5 .142 .072 |
|
D2 .120 0 .371 .055 |
|
D3 .117 .320 .358 .107 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinochlore |
|
Welch M D, Marshall W G |
|
American Mineralogist 86 (2001) 1380-1386 |
|
High-pressure behaviour of clinochlore |
|
P = 1.2 GPa |
|
_database_code_amcsd 0002740 |
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5.308 9.186 14.316 90 97.27 90 C2/m |
|
atom x y z occ Uiso |
|
Mg1 0 0 0 .010 |
|
Mg2 0 .351 0 .010 |
|
Mg3 0 .168 .5 .015 |
|
Al4 0 .5 .5 .015 |
|
SiT .233 .162 .195 .75 .016 |
|
AlT .233 .162 .195 .25 .016 |
|
O1 .202 .173 .081 .008 |
|
O2 .210 0 .230 .020 |
|
O3 .516 .221 .235 .040 |
|
O4 .176 .5 .068 .012 |
|
O5 .176 0 .433 .027 |
|
O6 .135 .339 .432 .016 |
|
D1 .221 .5 .141 .069 |
|
D2 .123 0 .369 .039 |
|
D3 .109 .324 .360 .118 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinochlore |
|
Welch M D, Marshall W G |
|
American Mineralogist 86 (2001) 1380-1386 |
|
High-pressure behaviour of clinochlore |
|
P = 2.46 GPa |
|
_database_code_amcsd 0002741 |
|
5.283 9.143 14.220 90 96.88 90 C2/m |
|
atom x y z occ Uiso |
|
Mg1 0 0 0 .008 |
|
Mg2 0 .352 0 .008 |
|
Mg3 0 .163 .5 .015 |
|
Al4 0 .5 .5 .015 |
|
SiT .219 .161 .198 .75 .011 |
|
AlT .219 .161 .198 .25 .011 |
|
O1 .191 .171 .080 .009 |
|
O2 .207 0 .233 .013 |
|
O3 .516 .216 .234 .032 |
|
O4 .175 .5 .071 .004 |
|
O5 .172 0 .436 .043 |
|
O6 .134 .336 .430 .014 |
|
D1 .239 .5 .145 .064 |
|
D2 .099 0 .374 .071 |
|
D3 .126 .322 .358 .101 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Clinochlore |
|
Welch M D, Marshall W G |
|
American Mineralogist 86 (2001) 1380-1386 |
|
High-pressure behaviour of clinochlore |
|
P = 4.65 GPa |
|
_database_code_amcsd 0002742 |
|
5.243 9.068 14.117 90 97.38 90 C2/m |
|
atom x y z occ Uiso |
|
Mg1 0 0 0 .007 |
|
Mg2 0 .353 0 .007 |
|
Mg3 0 .175 .5 .015 |
|
Al4 0 .5 .5 .015 |
|
SiT .228 .158 .201 .75 .006 |
|
AlT .228 .158 .201 .25 .006 |
|
O1 .196 .174 .080 .007 |
|
O2 .204 0 .229 .010 |
|
O3 .533 .210 .234 .035 |
|
O4 .177 .5 .069 .004 |
|
O5 .177 0 .432 .007 |
|
O6 .130 .324 .432 .026 |
|
D1 .199 .5 .150 .074 |
|
D2 .090 0 .372 .039 |
|
D3 .063 .344 .355 .099 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Leucophoenicite |
|
Welch M D, Marshall W G, Ross N L, Knight K S |
|
American Mineralogist 87 (2002) 154-159 |
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H positions in leucophoenicite, Mn7Si3(OH)2: |
|
A close relative of the hydrous B phases |
|
Locality: Franklin, New Jersey, USA |
|
_database_code_amcsd 0002751 |
|
10.8259 4.8565 11.3758 90 103.956 90 P2_1/a |
|
atom x y z occ Uiso |
|
Mn1 0 0 0 .0134 |
|
Mn2 .3149 .015 .1396 .64 .0134 |
|
Ca2 .3149 .015 .1396 .32 .0134 |
|
Mg2 .3149 .015 .1396 .02 .0134 |
|
Zn2 .3149 .015 .1396 .02 .0134 |
|
Mn3 .3308 .496 .4157 .0134 |
|
Mn4 .0870 -.009 .2957 .0134 |
|
Si1 .0209 .423 .4366 .5 .0052 |
|
Si2 .1271 .5753 .1418 .0052 |
|
O1 .4916 -.2174 .1463 .0094 |
|
O2 .3398 .2198 -.0238 .0141 |
|
O3 .2270 -.2901 .2595 .0055 |
|
O4 .4151 .241 .3041 .022 |
|
O5 .1753 .2539 .4381 .0134 |
|
O6 .1271 .2457 .1442 .0079 |
|
O7 .5227 .758 .4370 .026 |
|
H1 -.066 .421 .326 .5 .015 |
|
H2 .1265 .404 .436 .5 .015 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
|
American Mineralogist 87 (2002) 931-939 |
|
High-pressure single-crystal X-ray and powder neutron study of |
|
F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
|
Sample: P = 0.0001 GPa, X-ray |
|
_database_code_amcsd 0002860 |
|
4.7328 10.2765 7.8760 109.081 90 90 P2_1/b |
|
atom x y z occ Uiso |
|
MgM1 1/2 0 1/2 .90 .009 |
|
FeM1 1/2 0 1/2 .10 .009 |
|
MgM2 .0115 .1731 .3076 .008 |
|
MgM3 .4922 .8868 .0783 .010 |
|
Si .0773 .1432 .7051 .0085 |
|
O1 .782 -.001 .295 .013 |
|
O2 .727 .243 .125 .011 |
|
O3 .223 .165 .532 .013 |
|
O4 .266 .852 .296 .013 |
|
OH5 .261 .056 .100 .42 .014 |
|
F5 .261 .056 .100 .58 .014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
|
American Mineralogist 87 (2002) 931-939 |
|
High-pressure single-crystal X-ray and powder neutron study of |
|
F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
|
Sample: P = 4.952 GPa, X-ray |
|
_database_code_amcsd 0002861 |
|
4.6881 10.1222 7.7660 108.989 90 90 P2_1/b |
|
atom x y z occ Uiso |
|
MgM1 1/2 0 1/2 .90 .010 |
|
FeM1 1/2 0 1/2 .10 .010 |
|
MgM2 .0097 .1746 .3054 .008 |
|
MgM3 .4917 .8871 .0791 .009 |
|
Si .0760 .1441 .7045 .008 |
|
O1 .780 .000 .2936 .014 |
|
O2 .729 .241 .125 .011 |
|
O3 .225 .167 .5286 .014 |
|
O4 .2678 .854 .293 .013 |
|
OH5 .2581 .057 .0985 .42 .014 |
|
F5 .2581 .057 .0985 .58 .014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
|
American Mineralogist 87 (2002) 931-939 |
|
High-pressure single-crystal X-ray and powder neutron study of |
|
F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
|
Sample: P = 9.550 GPa, X-ray |
|
_database_code_amcsd 0002862 |
|
4.65459 10.0033 7.6828 108.939 90 90 P2_1/b |
|
atom x y z occ Uiso |
|
MgM1 1/2 0 1/2 .90 .010 |
|
FeM1 1/2 0 1/2 .10 .010 |
|
MgM2 .0106 .1748 .3054 .009 |
|
MgM3 .4924 .8885 .0800 .010 |
|
Si .0754 .1444 .7038 .010 |
|
O1 .778 .001 .296 .014 |
|
O2 .7306 .239 .123 .010 |
|
O3 .228 .169 .526 .013 |
|
O4 .2694 .853 .295 .013 |
|
OH5 .2581 .056 .0983 .42 .015 |
|
F5 .2581 .056 .0983 .58 .015 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
|
American Mineralogist 87 (2002) 931-939 |
|
High-pressure single-crystal X-ray and powder neutron study of |
|
F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
|
Sample: P = 1.26 GPa, Neutron |
|
_database_code_amcsd 0002863 |
|
4.7179 10.2247 7.8290 109.01 90 90 P2_1/b |
|
atom x y z occ Uiso |
|
MgM1 1/2 0 1/2 .0025 |
|
MgM2 .013 .1748 .306 .0025 |
|
MgM3 .495 .8870 .0796 .0025 |
|
Si .0772 .1417 .703 .006 |
|
O1 .775 .0017 .297 .0049 |
|
O2 .732 .2419 .124 .0049 |
|
O3 .225 .1681 .528 .0049 |
|
O4 .267 .8570 .296 .0049 |
|
O5 .263 .058 .103 .45 .008 |
|
F5 .263 .058 .103 .55 .008 |
|
D .108 .022 .019 .45 .040 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
|
American Mineralogist 87 (2002) 931-939 |
|
High-pressure single-crystal X-ray and powder neutron study of |
|
F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
|
Sample: P = 2.89 GPa, Neutron |
|
_database_code_amcsd 0002864 |
|
4.7024 10.1742 7.7938 109.00 90 90 P2_1/b |
|
atom x y z occ Uiso |
|
MgM1 1/2 0 1/2 .0034 |
|
MgM2 .010 .1748 .305 .0034 |
|
MgM3 .501 .8860 .079 .0034 |
|
Si .0767 .1410 .706 .004 |
|
O1 .774 .0034 .299 .0063 |
|
O2 .729 .2394 .124 .0063 |
|
O3 .223 .1695 .530 .0063 |
|
O4 .266 .8578 .300 .0063 |
|
O5 .263 .059 .106 .45 .002 |
|
F5 .263 .059 .106 .55 .002 |
|
D .103 .022 .020 .45 .030 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
|
American Mineralogist 87 (2002) 931-939 |
|
High-pressure single-crystal X-ray and powder neutron study of |
|
F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
|
Sample: P = 3.87 GPa, Neutron |
|
_database_code_amcsd 0002865 |
|
4.6939 10.1458 7.7722 108.98 90 90 P2_1/b |
|
atom x y z occ Uiso |
|
MgM1 1/2 0 1/2 .0013 |
|
MgM2 .011 .1746 .3050 .0013 |
|
MgM3 .493 .8858 .0786 .0013 |
|
Si .0769 .1407 .704 .003 |
|
O1 .771 .0022 .295 .0052 |
|
O2 .731 .2413 .124 .0052 |
|
O3 .227 .1685 .5278 .0052 |
|
O4 .2676 .8565 .297 .0052 |
|
O5 .262 .059 .103 .45 .006 |
|
F5 .262 .059 .103 .55 .006 |
|
D .099 .021 .024 .45 .031 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
|
American Mineralogist 87 (2002) 931-939 |
|
High-pressure single-crystal X-ray and powder neutron study of |
|
F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
|
Sample: P = 5.27 GPa, Neutron |
|
_database_code_amcsd 0002866 |
|
4.6827 10.1055 7.7449 108.98 90 90 P2_1/b |
|
atom x y z occ Uiso |
|
MgM1 1/2 0 1/2 .0022 |
|
MgM2 .011 .1750 .303 .0022 |
|
MgM3 .494 .8864 .0781 .0022 |
|
Si .0775 .1409 .702 .001 |
|
O1 .773 .0022 .296 .0052 |
|
O2 .729 .2411 .123 .0052 |
|
O3 .227 .1692 .525 .0052 |
|
O4 .268 .8565 .296 .0052 |
|
O5 .264 .0572 .101 .45 .002 |
|
F5 .264 .0572 .101 .55 .002 |
|
D .105 .015 .024 .45 .038 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Ulmer P, Kunz M, Marshall W G |
|
American Mineralogist 87 (2002) 931-939 |
|
High-pressure single-crystal X-ray and powder neutron study of |
|
F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding |
|
Sample: P = 7.04 GPa, Neutron |
|
_database_code_amcsd 0002867 |
|
4.6688 10.0589 7.7127 108.98 90 90 P2_1/b |
|
atom x y z occ Uiso |
|
Mg1 1/2 0 1/2 .0007 |
|
Mg2 .012 .1746 .304 .0007 |
|
Mg3 .497 .8878 .0787 .0007 |
|
Si .0770 .1419 .705 .001 |
|
O1 .774 .0028 .294 .0030 |
|
O2 .735 .2391 .123 .0030 |
|
O3 .225 .1696 .525 .0030 |
|
O4 .268 .8565 .295 .0030 |
|
O5 .261 .057 .100 .45 .006 |
|
F5 .261 .057 .100 .55 .006 |
|
D .102 .021 .027 .45 .037 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
American Mineralogist 89 (2004) 981-986 |
|
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron |
|
diffraction up to 1600 K and 3.2 GPa |
|
Sample at T = 273 K and P = 0 GPa, inversion parameter x = .320 |
|
_database_code_amcsd 0003569 |
|
8.0834 8.0834 8.0834 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgT .125 .125 .125 .680 .0050 |
|
AlT .125 .125 .125 .320 .0050 |
|
AlOct .5 .5 .5 .840 .0092 |
|
MgOct .5 .5 .5 .160 .0092 |
|
O .26211 .26211 .26211 .0045 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
American Mineralogist 89 (2004) 981-986 |
|
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron |
|
diffraction up to 1600 K and 3.2 GPa |
|
Sample at T = 549 K and P = 0.4 GPa, inversion parameter x = .262 |
|
_database_code_amcsd 0003570 |
|
8.0727 8.0727 8.0727 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgT .125 .125 .125 .738 .0109 |
|
AlT .125 .125 .125 .262 .0109 |
|
AlOct .5 .5 .5 .869 .0183 |
|
MgOct .5 .5 .5 .131 .0183 |
|
O .26206 .26206 .26206 .0046 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
American Mineralogist 89 (2004) 981-986 |
|
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron |
|
diffraction up to 1600 K and 3.2 GPa |
|
Sample at T = 757 K and P = 0.4 GPa, inversion parameter x = .292 |
|
_database_code_amcsd 0003571 |
|
8.0874 8.0874 8.0874 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgT .125 .125 .125 .708 .0154 |
|
AlT .125 .125 .125 .292 .0154 |
|
AlOct .5 .5 .5 .854 .0261 |
|
MgOct .5 .5 .5 .146 .0261 |
|
O .26175 .26175 .26175 .0038 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
American Mineralogist 89 (2004) 981-986 |
|
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron |
|
diffraction up to 1600 K and 3.2 GPa |
|
Sample at T = 1015 K and P = 1.5 GPa, inversion parameter x = .386 |
|
_database_code_amcsd 0003572 |
|
8.1104 8.1104 8.1104 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgT .125 .125 .125 .614 .0185 |
|
AlT .125 .125 .125 .386 .0185 |
|
AlOct .5 .5 .5 .807 .0330 |
|
MgOct .5 .5 .5 .193 .0330 |
|
O .26204 .26204 .26204 .0070 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
American Mineralogist 89 (2004) 981-986 |
|
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron |
|
diffraction up to 1600 K and 3.2 GPa |
|
Sample at T = 1202 K and P = 2.0 GPa, inversion parameter x = .453 |
|
_database_code_amcsd 0003573 |
|
8.1274 8.1274 8.1274 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgT .125 .125 .125 .547 .0148 |
|
AlT .125 .125 .125 .453 .0148 |
|
AlOct .5 .5 .5 .7735 .0399 |
|
MgOct .5 .5 .5 .2265 .0399 |
|
O .26179 .26179 .26179 .0111 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
American Mineralogist 89 (2004) 981-986 |
|
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron |
|
diffraction up to 1600 K and 3.2 GPa |
|
Sample at T = 1363 K and P = 2.8 GPa, inversion parameter x = .571 |
|
_database_code_amcsd 0003574 |
|
8.1350 8.1350 8.1350 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgT .125 .125 .125 .429 .0244 |
|
AlT .125 .125 .125 .571 .0244 |
|
AlOct .5 .5 .5 .7145 .0316 |
|
MgOct .5 .5 .5 .2855 .0316 |
|
O .26211 .26211 .26211 .0124 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
American Mineralogist 89 (2004) 981-986 |
|
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron |
|
diffraction up to 1600 K and 3.2 GPa |
|
Sample at T = 1507 K and P = 3.2 GPa, inversion parameter x = .633 |
|
_database_code_amcsd 0003575 |
|
8.1452 8.1452 8.1452 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgT .125 .125 .125 .367 .0231 |
|
AlT .125 .125 .125 .633 .0231 |
|
AlOct .5 .5 .5 .6835 .0440 |
|
MgOct .5 .5 .5 .3165 .0440 |
|
O .26199 .26199 .26199 .0156 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
American Mineralogist 89 (2004) 981-986 |
|
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron |
|
diffraction up to 1600 K and 3.2 GPa |
|
Sample at T = 1058 K and P = 1.9 GPa, inversion parameter x = .524 |
|
_database_code_amcsd 0003576 |
|
8.1171 8.1171 8.1171 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgT .125 .125 .125 .476 .0103 |
|
AlT .125 .125 .125 .524 .0103 |
|
AlOct .5 .5 .5 .738 .0311 |
|
MgOct .5 .5 .5 .262 .0311 |
|
O .26159 .26159 .26159 .0101 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
American Mineralogist 89 (2004) 981-986 |
|
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron |
|
diffraction up to 1600 K and 3.2 GPa |
|
Sample at T = 887 K and P = 1.7 GPa, inversion parameter x = .509 |
|
_database_code_amcsd 0003577 |
|
8.1050 8.1050 8.1050 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgT .125 .125 .125 .491 .0128 |
|
AlT .125 .125 .125 .509 .0128 |
|
AlOct .5 .5 .5 .7455 .0213 |
|
MgOct .5 .5 .5 .2545 .0213 |
|
O .26181 .26181 .26181 .0086 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
American Mineralogist 89 (2004) 981-986 |
|
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron |
|
diffraction up to 1600 K and 3.2 GPa |
|
Sample at T = 381 K and P = 0.5 GPa, inversion parameter x = .365 |
|
_database_code_amcsd 0003578 |
|
8.0800 8.0800 8.0800 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgT .125 .125 .125 .635 .0043 |
|
AlT .125 .125 .125 .365 .0043 |
|
AlOct .5 .5 .5 .8175 .0116 |
|
MgOct .5 .5 .5 .1825 .0116 |
|
O .26136 .26136 .26136 .0059 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 0.08 GPa |
|
_database_code_amcsd 0003740 |
|
12.5670 12.5670 12.5670 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .017 |
|
Al 0 0 .5 .009 |
|
O .0287 .0521 .6421 .018 |
|
D .1532 .0908 .7977 .059 .021 .051 .105 -.004 -.015 .020 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 0.80 GPa |
|
_database_code_amcsd 0003741 |
|
12.5163 12.5163 12.5163 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .023 |
|
Al 0 0 .5 .009 |
|
O .0290 .0519 .6420 .021 |
|
D .1532 .0902 .7991 .062 .025 .058 .102 -.008 -.021 .020 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 1.72 GPa |
|
_database_code_amcsd 0003742 |
|
12.4557 12.4557 12.4557 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .026 |
|
Al 0 0 .5 .008 |
|
O .0294 .0523 .6421 .023 |
|
D .1535 .0893 .7997 .068 .033 .060 .110 -.013 -.017 .030 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 2.98 GPa |
|
_database_code_amcsd 0003743 |
|
12.3783 12.3783 12.3783 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .027 |
|
Al 0 0 .5 .011 |
|
O .0296 .0517 .6419 .0184 |
|
D .1528 .0881 .8001 .070 .036 .067 .107 -.020 -.020 .033 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 4.05 GPa |
|
_database_code_amcsd 0003744 |
|
12.3165 12.3165 12.3165 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .027 |
|
Al 0 0 .5 .014 |
|
O .0299 .0521 .6426 .0181 |
|
D .1525 .0876 .8012 .075 .034 .068 .122 -.023 -.022 .031 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 5.40 GPa |
|
_database_code_amcsd 0003745 |
|
12.2441 12.2441 12.2441 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .029 |
|
Al 0 0 .5 .011 |
|
O .0301 .0534 .6423 .016 |
|
D .1516 .0875 .8009 .077 .041 .069 .124 -.030 -.023 .030 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 6.65 GPa |
|
_database_code_amcsd 0003746 |
|
12.1812 12.1812 12.1812 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .029 |
|
Al 0 0 .5 .015 |
|
O .0311 .0522 .6437 .021 |
|
D .1516 .0876 .8034 .088 .041 .088 .133 -.035 -.024 .040 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 7.55 GPa |
|
_database_code_amcsd 0003747 |
|
12.1388 12.1388 12.1388 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .026 |
|
Al 0 0 .5 .011 |
|
O .0314 .0515 .6445 .018 |
|
D .1514 .0873 .8038 .087 .039 .090 .132 -.035 -.023 .050 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 8.56 GPa |
|
_database_code_amcsd 0003748 |
|
12.0926 12.0926 12.0926 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .029 |
|
Al 0 0 .5 .017 |
|
O .0312 .0525 .6432 .018 |
|
D .1529 .0853 .8030 .093 .060 .091 .129 -.046 -.037 .057 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 9.42 GPa |
|
_database_code_amcsd 0003749 |
|
12.0549 12.0549 12.0549 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .023 |
|
Al 0 0 .5 .020 |
|
O .0316 .0525 .6439 .019 |
|
D .1528 .0859 .8037 .089 .059 .102 .107 -.054 -.041 .069 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 5.5 GPa |
|
_database_code_amcsd 0004363 |
|
6.1443 5.2974 4.2133 95.109 100.743 108.934 P-1 |
|
atom x y z |
|
K .2992 .1343 .29058 |
|
H .0659 .6921 .5524 |
|
C .2300 .5737 .9057 |
|
O1 .2073 .7774 .7471 |
|
O2 .1054 .3326 .7682 |
|
O3 .3693 .6405 .1718 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 0.00 GPa |
|
_database_code_amcsd 0004364 |
|
15.195 5.6298 3.7088 90 104.534 90 P2_1/a |
|
atom x y z |
|
K .1681 .030 .302 |
|
D .0149 .694 .550 |
|
C .1225 .520 .860 |
|
O1 .1945 .539 .100 |
|
O2 .0785 .722 .729 |
|
O3 .0835 .323 .728 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 0.30 GPa |
|
_database_code_amcsd 0004365 |
|
15.097 5.6144 3.6932 90 104.110 90 P2_1/a |
|
atom x y z |
|
K .1661 .024 .304 |
|
D .0139 .696 .546 |
|
C .1207 .525 .862 |
|
O1 .1960 .537 .106 |
|
O2 .0768 .726 .728 |
|
O3 .0850 .321 .728 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 0.74 GPa |
|
_database_code_amcsd 0004366 |
|
14.945 5.588 3.6691 90 103.538 90 P2_1/a |
|
atom x y z |
|
K .1673 .021 .300 |
|
D .0101 .694 .555 |
|
C .1218 .530 .870 |
|
O1 .1953 .543 .111 |
|
O2 .0743 .718 .722 |
|
O3 .0842 .323 .732 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 1.17 GPa |
|
_database_code_amcsd 0004367 |
|
14.803 5.5641 3.6509 90 103.021 90 P2_1/a |
|
atom x y z |
|
K .1656 .024 .308 |
|
D .0110 .700 .548 |
|
C .1194 .536 .872 |
|
O1 .1952 .540 .110 |
|
O2 .0747 .723 .725 |
|
O3 .0841 .330 .726 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 1.67 GPa |
|
_database_code_amcsd 0004368 |
|
14.663 5.5384 3.6323 90 102.527 90 P2_1/a |
|
atom x y z |
|
K .1664 .027 .309 |
|
D .0132 .701 .545 |
|
C .1181 .534 .865 |
|
O1 .1941 .547 .113 |
|
O2 .0726 .725 .725 |
|
O3 .0855 .328 .739 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 2.10 GPa |
|
_database_code_amcsd 0004369 |
|
14.545 5.5216 3.6211 90 102.132 90 P2_1/a |
|
atom x y z |
|
K .1665 .031 .303 |
|
D .0109 .696 .552 |
|
C .1183 .532 .873 |
|
O1 .1926 .549 .110 |
|
O2 .0741 .730 .736 |
|
O3 .0821 .326 .750 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 2.50 GPa |
|
_database_code_amcsd 0004370 |
|
14.419 5.5011 3.6093 90 101.731 90 P2_1/a |
|
atom x y z |
|
K .1617 .033 .298 |
|
D .0120 .699 .541 |
|
C .1183 .536 .878 |
|
O1 .1954 .554 .118 |
|
O2 .0719 .737 .746 |
|
O3 .0813 .327 .742 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Note: Kalicinite-type structure |
|
Sample: P = 2.84 GPa |
|
_database_code_amcsd 0004371 |
|
14.330 5.4868 3.6024 90 101.457 90 P2_1/a |
|
atom x y z |
|
K .1638 .031 .300 |
|
D .0132 .7010 .543 |
|
C .1170 .5357 .881 |
|
O1 .1940 .5516 .115 |
|
O2 .0724 .7360 .740 |
|
O3 .0813 .3287 .750 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 3.45 GPa |
|
_database_code_amcsd 0004372 |
|
6.3043 5.3587 4.2501 95.132 101.113 109.326 P-1 |
|
atom x y z |
|
K .302 .1326 .293 |
|
D .0836 .7055 .541 |
|
C .2329 .5738 .9117 |
|
O1 .2084 .7717 .7470 |
|
O2 .1110 .3341 .771 |
|
O3 .3731 .6425 .179 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 4.10 GPa |
|
_database_code_amcsd 0004373 |
|
6.2435 5.3363 4.2448 95.216 100.935 109.167 P-1 |
|
atom x y z |
|
K .301 .130 .290 |
|
D .088 .703 .539 |
|
C .2317 .5735 .9133 |
|
O1 .207 .774 .750 |
|
O2 .1102 .3314 .773 |
|
O3 .3742 .641 .181 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 4.77 GPa |
|
_database_code_amcsd 0004374 |
|
6.1858 5.3147 4.2330 95.253 100.793 109.016 P-1 |
|
atom x y z |
|
K .3044 .135 .300 |
|
D .0821 .7063 .537 |
|
C .2316 .5740 .9098 |
|
O1 .2082 .7732 .7452 |
|
O2 .1094 .3343 .7733 |
|
O3 .3723 .6392 .179 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 5.38 GPa |
|
_database_code_amcsd 0004375 |
|
6.1393 5.2958 4.2228 95.297 100.665 108.892 P-1 |
|
atom x y z |
|
K .300 .130 .288 |
|
D .0887 .7071 .541 |
|
C .2272 .572 .911 |
|
O1 .2063 .773 .747 |
|
O2 .1097 .333 .776 |
|
O3 .3757 .643 .179 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 6.02 GPa |
|
_database_code_amcsd 0004376 |
|
6.0938 5.2765 4.2139 95.306 100.539 108.786 P-1 |
|
atom x y z |
|
K .305 .134 .296 |
|
D .0855 .7056 .539 |
|
C .2322 .5739 .9090 |
|
O1 .2111 .7779 .748 |
|
O2 .1110 .3325 .776 |
|
O3 .3743 .6403 .179 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 6.57 GPa |
|
_database_code_amcsd 0004377 |
|
6.0564 5.2610 4.2047 95.293 100.438 108.689 P-1 |
|
atom x y z |
|
K .299 .129 .296 |
|
D .084 .707 .532 |
|
C .2309 .573 .908 |
|
O1 .2100 .775 .747 |
|
O2 .110 .332 .776 |
|
O3 .376 .640 .178 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 7.18 GPa |
|
_database_code_amcsd 0004378 |
|
6.0237 5.2476 4.1958 95.292 100.348 108.578 P-1 |
|
atom x y z |
|
K .306 .137 .295 |
|
D .0849 .705 .538 |
|
C .2317 .575 .911 |
|
O1 .208 .780 .742 |
|
O2 .111 .330 .778 |
|
O3 .376 .638 .176 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 7.61 GPa |
|
_database_code_amcsd 0004379 |
|
5.9935 5.2346 4.1889 95.298 100.273 108.498 P-1 |
|
atom x y z |
|
K .301 .132 .294 |
|
D .086 .709 .533 |
|
C .2332 .570 .909 |
|
O1 .204 .774 .747 |
|
O2 .113 .330 .768 |
|
O3 .376 .635 .180 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
KHCO3 |
| |
Allan D R, Marshall W G, Pulham C R |
|
American Mineralogist 92 (2007) 1018-1025 |
|
The high-pressure crystal structure of |
|
potassium hydrogen carbonate (KHCO3) |
|
Sample: P = 8.30 GPa |
|
_database_code_amcsd 0004380 |
|
5.9577 5.2189 4.1792 95.306 100.155 108.412 P-1 |
|
atom x y z |
|
K .299 .133 .289 |
|
D .0860 .7070 .533 |
|
C .2315 .5733 .9120 |
|
O1 .2040 .775 .749 |
|
O2 .1093 .3300 .773 |
|
O3 .3738 .6385 .175 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Note: Ca(z) and O(y) changed to match normal structure |
|
Sample: T = 2.0 K, P = 1 bar |
|
_database_code_amcsd 0004476 |
|
3.13451 9.87568 7.29518 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Ca 0 .25019 .25 .00185 |
|
Ir 0 0 0 .00113 |
|
O1 0 .92541 .25 .00217 |
|
O2 0 .62692 .05064 .00192 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Note: Ca(z) and O(y) changed to match normal structure |
|
Sample: T = 100.0 K, P = 1 bar |
|
_database_code_amcsd 0004477 |
|
3.13493 9.87709 7.29562 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Ca 0 .25019 .25 .00219 |
|
Ir 0 0 0 .00141 |
|
O1 0 .92539 .25 .00238 |
|
O2 0 .62679 .05046 .00218 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Note: Ca(z) and O(y) changed to match normal structure |
|
Sample: T = 205.0 K, P = 1 bar |
|
_database_code_amcsd 0004478 |
|
3.13622 9.88198 7.29871 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Ca 0 .25034 .25 .00343 |
|
Ir 0 0 0 .00185 |
|
O1 0 .92551 .25 .00303 |
|
O2 0 .62667 .05025 .00280 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Note: Ca(z) and O(y) changed to match normal structure |
|
Sample: T = 293 K, P = 1 bar |
|
_database_code_amcsd 0004479 |
|
3.13645 9.88352 7.29903 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Ca 0 .25035 .25 .00576 |
|
Ir 0 0 0 .00251 |
|
O1 0 .92505 .25 .00428 |
|
O2 0 .62719 .05036 .00383 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Sample: T = 293 K |
|
_database_code_amcsd 0004480 |
|
3.13642 9.88337 7.29891 90 90 90 Cmc2_1 |
|
atom x y z Uiso |
|
Ca 0 .25049 -.0100 .00542 |
|
Ir 0 .00141 .2382 .00221 |
|
O1 0 .92506 -.0083 .00361 |
|
O2 0 .62985 .1910 .00361 |
|
O3 0 .62443 .7915 .00361 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Sample: T = 2.0 K |
|
_database_code_amcsd 0004481 |
|
3.13450 9.87576 7.29521 90 90 90 Cmc2_1 |
|
atom x y z Uiso |
|
Ca 0 .25028 -.0130 .00163 |
|
Ir 0 .0002 .2390 .00114 |
|
O1 0 .92547 -.00793 .00183 |
|
O2 0 .62873 .19165 .00183 |
|
O3 0 .62505 .79271 .00183 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Sample: P = 9.72 GPa, room temp |
|
_database_code_amcsd 0004482 |
|
3.1010 9.6588 7.2111 90 90 90 Cmc2_1 |
|
atom x y z Uiso |
|
Ca 0 .2467 -.0051 .0109 |
|
Ir 0 .0046 .2418 .0073 |
|
O1 0 .9228 -.0088 .0105 |
|
O2 0 .6304 .1868 .0105 |
|
O3 0 .6289 .7876 .0105 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Note: Ca(z) and O(y) changed to match normal structure |
|
Sample: P = 0.00 GPa |
|
_database_code_amcsd 0004483 |
|
3.14341 9.8816 7.3021 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Ca 0 .2496 .25 .0145 |
|
Ir 0 0 0 .01033 |
|
O1 0 .92512 .25 .0144 |
|
O2 0 .62673 .04994 .0126 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Note: Ca(z) and O(y) changed to match normal structure |
|
Sample: P = 2.17 GPa |
|
_database_code_amcsd 0004484 |
|
3.1332 9.8271 7.2805 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Ca 0 .2486 .25 .0136 |
|
Ir 0 0 0 .0094 |
|
O1 0 .92505 .25 .0136 |
|
O2 0 .62747 .0496 .0105 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Note: Ca(z) and O(y) changed to match normal structure |
|
Sample: P = 5.40 GPa |
|
_database_code_amcsd 0004485 |
|
3.1193 9.7505 7.2496 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Ca 0 .2485 .25 .0090 |
|
Ir 0 0 0 .0128 |
|
O1 0 .92450 .25 .0124 |
|
O2 0 .62817 .0503 .0105 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Note: Ca(z) and O(y) changed to match normal structure |
|
Sample: P = 7.95 GPa |
|
_database_code_amcsd 0004486 |
|
3.1084 9.6931 7.2280 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Ca 0 .2488 .25 .0083 |
|
Ir 0 0 0 .0126 |
|
O1 0 .92346 .25 .0125 |
|
O2 0 .62897 .0508 .0103 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Note: Ca(z) and O(y) changed to match normal structure |
|
Sample: P = 9.72 GPa |
|
_database_code_amcsd 0004487 |
|
3.1011 9.6587 7.2111 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Ca 0 .2470 .25 .0081 |
|
Ir 0 0 0 .0107 |
|
O1 0 .92290 .25 .0105 |
|
O2 0 .62965 .0506 .0098 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Martin C D, Smith R I, Marshall W G, Parise J B |
| |
American Mineralogist 92 (2007) 1912-1918 |
|
High-pressure structure and bonding in CaIrO3: the structure model of MgSiO3 |
|
post-perovskite investigated with time-of-flight neutron powder diffraction |
|
Note: Ca(z) and O(y) changed to match normal structure |
|
Sample: P = 9.68 GPa |
|
_database_code_amcsd 0004488 |
|
3.1015 9.6551 7.2141 90 90 90 Cmcm |
|
atom x y z Uiso |
|
Ca 0 .2476 .25 .0093 |
|
Ir 0 0 0 .0112 |
|
O1 0 .92423 .25 .0126 |
|
O2 0 .63035 .0511 .0086 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: P = 0.0001 GPa |
|
_database_code_amcsd 0004516 |
|
4.7279 8.9269 8.4214 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .9062 .13273 .0797 .0053 |
|
Si .4020 .94072 .25 .00155 |
|
O1 .7098 .02717 .25 .00350 |
|
O2 .4446 .75694 .25 .00350 |
|
O3 .21408 .99286 .09325 .00350 |
|
O4 .58996 .25057 .06533 .00359 |
|
D1 .4403 .1937 .1222 .432 .0744 |
|
D2 .556 .2978 .1720 .296 .0653 |
|
H1 .4403 .1937 .1222 .141 .0744 |
|
H2 .556 .2978 .1720 .131 .0653 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 7 tons, P = 0.0001 GPa |
|
_database_code_amcsd 0004517 |
|
4.7316 8.9328 8.4286 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .9060 .1310 .0813 .0016 |
|
Si .4034 .9432 .25 .0028 |
|
O1 .7154 .0264 .25 .0049 |
|
O2 .4450 .7572 .25 .0049 |
|
O3 .2148 .9950 .0931 .0049 |
|
O4 .5932 .2529 .0640 .0049 |
|
D1 .445 .1889 .1161 .59 .081 |
|
D2 .545 .2954 .1714 .41 .045 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 15 tons, P = 0.7 GPa |
|
_database_code_amcsd 0004518 |
|
4.7248 8.9250 8.4100 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .904 .1347 .0830 .0111 |
|
Si .4006 .9401 .25 .0111 |
|
O1 .7102 .0288 .25 .0046 |
|
O2 .4440 .7580 .25 .0046 |
|
O3 .2128 .9927 .0918 .0046 |
|
O4 .5948 .2506 .0637 .0046 |
|
D1 .457 .1870 .1211 .59 .060 |
|
D2 .520 .283 .1687 .41 .047 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 25 tons, P = 1.9 GPa |
|
_database_code_amcsd 0004519 |
|
4.7129 8.9046 8.3802 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .902 .1340 .0843 .0076 |
|
Si .4035 .9417 .25 .0076 |
|
O1 .7136 .0288 .25 .0060 |
|
O2 .443 .7580 .25 .0060 |
|
O3 .2150 .9927 .0920 .0060 |
|
O4 .5930 .2533 .0662 .0060 |
|
D1 .457 .1879 .1209 .59 .061 |
|
D2 .526 .285 .1718 .41 .041 |
|
|
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|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 38 tons, P = 3.6 GPa |
|
_database_code_amcsd 0004520 |
|
4.6978 8.8786 8.3390 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .904 .1341 .090 .0078 |
|
Si .3978 .9412 .25 .0078 |
|
O1 .7107 .0279 .25 .0062 |
|
O2 .442 .7573 .25 .0062 |
|
O3 .2151 .9930 .0896 .0062 |
|
O4 .5945 .2540 .0676 .0062 |
|
D1 .464 .1846 .1215 .59 .053 |
|
D2 .526 .278 .1756 .41 .042 |
|
|
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|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 46 tons, P = 4.7 GPa |
|
_database_code_amcsd 0004521 |
|
4.6888 8.8624 8.3147 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .904 .1338 .090 .0105 |
|
Si .402 .9418 .25 .0105 |
|
O1 .712 .0282 .25 .0067 |
|
O2 .445 .7584 .25 .0067 |
|
O3 .2175 .9946 .0907 .0067 |
|
O4 .5922 .2546 .0705 .0067 |
|
D1 .462 .1822 .119 .59 .064 |
|
D2 .516 .274 .1772 .41 .048 |
|
|
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|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 58 tons, P = 6.2 GPa |
|
_database_code_amcsd 0004522 |
|
4.6755 8.8410 8.2823 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .901 .1325 .090 .0090 |
|
Si .405 .9397 .25 .0090 |
|
O1 .718 .0251 .25 .0095 |
|
O2 .443 .7549 .25 .0095 |
|
O3 .2140 .9932 .0933 .0095 |
|
O4 .593 .2543 .0708 .0095 |
|
D1 .467 .180 .124 .59 .066 |
|
D2 .510 .272 .178 .41 .046 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Topaz |
|
Komatsu K, Kagi H, Marshall W G, Kuribayashi T, Parise J B, Kudoh Y |
| |
American Mineralogist 93 (2008) 217-227 |
|
Pressure dependence of the hydrogen-bond geometry in topaz-OD from neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: 70 tons, P = 7.5 GPa |
|
_database_code_amcsd 0004523 |
|
4.6658 8.8210 8.2573 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Al .906 .1316 .088 .0133 |
|
Si .404 .9415 .25 .0133 |
|
O1 .718 .0268 .25 .0101 |
|
O2 .443 .7570 .25 .0101 |
|
O3 .2193 .9967 .0913 .0101 |
|
O4 .5934 .2538 .0710 .0101 |
|
D1 .456 .1808 .117 .59 .078 |
|
D2 .519 .274 .1800 .41 .037 |
|
|
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|
| |
|
Chalcopyrite |
|
Knight K S, Marshall W G, Zochowski S W |
| |
The Canadian Mineralogist 49 (2011) 1015-1034 |
|
The low-temperature and high-pressure thermoelastic and |
|
structural properties of chalcopyrite, CuFeS2 |
|
T = 300 K |
|
Locality: Palabora mine, South Africa |
|
_database_code_amcsd 0018622 |
|
5.2900 5.2900 10.4217 90 90 90 I-42d |
|
atom x y z Uiso |
|
Cu 0 0 0 .0161 |
|
Fe 0 0 .5 .0097 |
|
S .2604 .25 .125 .0084 |
|
|
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View JMOL 3-D Structure
|
| |
|
Chalcopyrite |
|
Knight K S, Marshall W G, Zochowski S W |
| |
The Canadian Mineralogist 49 (2011) 1015-1034 |
|
The low-temperature and high-pressure thermoelastic and |
|
structural properties of chalcopyrite, CuFeS2 |
|
T = 4.2 K |
|
Locality: Palabora mine, South Africa |
|
_database_code_amcsd 0018623 |
|
5.28563 5.28563 10.41917 90 90 90 I-42d |
|
atom x y z Uiso |
|
Cu 0 0 0 .0048 |
|
Fe 0 0 .5 .0049 |
|
S .2529 .25 .125 .0053 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrochroite |
|
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 0.0 GPa |
|
_database_code_amcsd 0008112 |
|
3.318 3.318 4.717 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mn 0 0 0 .005 |
|
O 1/3 2/3 .223 .013 |
|
D .367 -.367 .419 1/3 .018 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrochroite |
|
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 0.7 GPa |
|
_database_code_amcsd 0008113 |
|
3.305 3.305 4.675 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mn 0 0 0 .005 |
|
O 1/3 2/3 .229 .015 |
|
D .369 -.369 .426 1/3 .019 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrochroite |
|
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 2.4 GPa |
|
_database_code_amcsd 0008114 |
|
3.281 3.281 4.579 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mn 0 0 0 .009 |
|
O 1/3 2/3 .234 .015 |
|
D .376 -.376 .439 1/3 .022 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrochroite |
|
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 4.6 GPa |
|
_database_code_amcsd 0008115 |
|
3.250 3.250 4.497 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mn 0 0 0 .003 |
|
O 1/3 2/3 .242 .008 |
|
D .376 -.376 .446 1/3 .016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrochroite |
|
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 7.8 GPa |
|
_database_code_amcsd 0008116 |
|
3.208 3.208 4.416 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mn 0 0 0 .008 |
|
O 1/3 2/3 .246 .006 |
|
D .383 -.383 .461 1/3 .016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 0.0 GPa |
|
_database_code_amcsd 0008117 |
|
3.1834 3.1834 4.6445 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .001 |
|
O 1/3 2/3 .225 .0083 |
|
D .371 -.371 .427 1/3 .0016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 0.5 GPa |
|
_database_code_amcsd 0008118 |
|
3.167 3.167 4.600 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .003 |
|
O 1/3 2/3 .227 .006 |
|
D .365 -.365 .431 1/3 .0016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 3.3 GPa |
|
_database_code_amcsd 0008119 |
|
3.139 3.139 4.483 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .008 |
|
O 1/3 2/3 .234 .009 |
|
D .374 -.374 .446 1/3 .0019 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 5.6 GPa |
|
_database_code_amcsd 0008120 |
|
3.109 3.109 4.414 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .0013 |
|
O 1/3 2/3 .238 .008 |
|
D .374 -.374 .448 1/3 .0028 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 7.5 GPa |
|
_database_code_amcsd 0008121 |
|
3.084 3.084 4.363 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .001 |
|
O 1/3 2/3 .242 .008 |
|
D .386 -.386 .455 1/3 .0023 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Co(OD)2 |
| |
Parise J B, Theroux B, Li R, Loveday J S, Marshall W G, Klotz S |
| |
Physics and Chemistry of Minerals 25 (1998) 130-137 |
|
Pressure dependence of hydrogen bonding in metal deuteroxides: |
|
a neutron powder diffraction study of Mn(OD)2 and beta-Co(OD)2. |
|
Sample: P = 9.5 GPa |
|
_database_code_amcsd 0008122 |
|
3.059 3.059 4.283 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Co 0 0 0 .011 |
|
O 1/3 2/3 .247 .002 |
|
D .386 -.386 .457 1/3 .0017 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cristobalite |
|
Dove M T, Craig M S, Keen D A, Marshall W G, Redfern S A T, Trachenko K O, Tucker M G |
|
Mineralogical Magazine 64 (2000) 569-576 |
|
Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2 |
|
Locality: synthetic |
|
Note: P = 3.5 GPa, refinement by unconstrained Rietveld analysis |
|
_database_code_amcsd 0014541 |
|
8.3780 4.6018 9.0568 90 124.949 90 P2_1/c |
|
atom x y z Uiso |
|
Si1 .3726 .7339 .2187 -.0018 |
|
Si2 .1340 .9779 .8529 -.0018 |
|
O1 .1848 .8745 .0365 .0028 |
|
O2 .3056 .5954 .3331 .0028 |
|
O3 .5363 .9738 .3315 .0028 |
|
O4 .9304 .8052 .6908 .0028 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cristobalite |
|
Dove M T, Craig M S, Keen D A, Marshall W G, Redfern S A T, Trachenko K O, Tucker M G |
|
Mineralogical Magazine 64 (2000) 569-576 |
|
Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2 |
|
Locality: synthetic |
|
Note: P = 3.5 GPa, refinement by constrained Rietveld analysis |
|
_database_code_amcsd 0014542 |
|
8.3769 4.6020 9.0583 90 124.939 90 P2_1/c |
|
atom x y z Uiso |
|
Si1 .3725 .7310 .2145 -.0003 |
|
Si2 .1207 .9699 .8403 -.0003 |
|
O1 .1859 .8645 .0351 .0044 |
|
O2 .2997 .5912 .3276 .0044 |
|
O3 .5296 .9791 .3297 .0044 |
|
O4 .927 .8089 .6839 .0044 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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