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Brucite |
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Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
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American Mineralogist 79 (1994) 193-196 |
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Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
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9.3 GPa |
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P = 0.4 GPa |
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_database_code_amcsd 0001637 |
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3.1382 3.1382 4.713 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Mg 0 0 0 .005 |
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O 1/3 2/3 .214 .005 |
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D .367 .734 .412 .333 .017 |
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| Download AMC data (View Text File)
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|
| |
|
Brucite |
|
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
|
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
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9.3 GPa |
|
P = 1.9 GPa |
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_database_code_amcsd 0001638 |
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3.1167 3.1167 4.630 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Mg 0 0 0 .007 |
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O 1/3 2/3 .219 .007 |
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D .373 .746 .417 .333 .013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
|
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
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9.3 GPa |
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P = 5.4 GPa |
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_database_code_amcsd 0001639 |
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3.0728 3.0728 4.496 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Mg 0 0 0 .010 |
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O 1/3 2/3 .229 .010 |
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D .389 .778 .435 .333 .012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Brucite |
|
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
|
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
|
9.3 GPa |
|
P = 9.3 GPa |
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_database_code_amcsd 0001640 |
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3.0365 3.0365 4.403 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Mg 0 0 0 .010 |
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O 1/3 2/3 .232 .010 |
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D .402 .804 .449 .333 .010 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Topaz |
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Northrup P A, Leinenweber K, Parise J B |
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American Mineralogist 79 (1994) 401-404 |
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The location of H in the high-pressure synthetic Al2SiO4(OH)2 topaz analogue |
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Sample fluor-topaz from a Mexican rhyolite |
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_database_code_amcsd 0001642 |
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4.652 8.801 8.404 90 90 90 Pbnm |
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atom x y z Biso |
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Al .90303 .13090 .08283 .34 |
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Si .39723 .94035 .25 .29 |
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O1 .7036 .0321 .25 .38 |
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O2 .4577 .7560 .25 .39 |
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O3 .2102 .9892 .0924 .37 |
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F .5982 .2525 .0561 .52 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Topaz |
|
Northrup P A, Leinenweber K, Parise J B |
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American Mineralogist 79 (1994) 401-404 |
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The location of H in the high-pressure synthetic Al2SiO4(OH)2 topaz analogue |
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Sample OH synthetic |
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_database_code_amcsd 0001643 |
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4.7203 8.9207 8.4189 90 90 90 Pbnm |
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atom x y z occ Biso |
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Al .90499 .13210 .07984 .33 |
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Si .40189 .94045 .25 .29 |
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O1 .7104 .0262 .25 .38 |
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O2 .4439 .7561 .25 .36 |
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O3 .2141 .9929 .0943 .38 |
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Oh .5906 .2507 .0659 .52 |
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H1 .443 .199 .088 .5 2.7 |
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H2 .607 .281 .151 .5 7.1 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Ca2TiSiO6 |
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Leinenweber K, Parise J B |
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American Mineralogist 82 (1997) 475-478 |
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Rietveld refinement of Ca2TiSiO6 perovskite |
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_database_code_amcsd 0001897 |
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7.4105 7.4105 7.4105 90 90 90 Fm-3m |
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atom x y z Uiso |
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Ca .25 .25 .25 .0056 |
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Ti .5 .5 .5 .0056 |
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Si 0 0 0 .0056 |
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O .2372 0 0 .0254 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Ca2SiO3OHF |
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Leinenweber K, Johnson J, Groy T |
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American Mineralogist 90 (2005) 115-121 |
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Ca2SiO3OHF - A high-pressure phase with dense |
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calcium polyhedral packing and tetrahedral silicon |
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_database_code_amcsd 0003666 |
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5.8111 10.6050 6.6968 90 102.025 90 P2_1/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .2658 .0974 .0454 .0067 .0066 .0048 .0085 -.0006 .0012 -.0011 |
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Ca2 .1886 .6976 .1925 .0071 .0060 .0072 .0081 .0014 .0014 .0003 |
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Si .3138 .3855 .0988 .0059 .0068 .0063 .0046 -.0011 .0008 .0009 |
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O1 .3902 .4976 .2570 .0090 .013 .009 .004 .002 .002 .001 |
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O2 .5193 .2932 .0557 .0121 .012 .018 .007 .001 .003 .001 |
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O3 .1110 .3027 .1621 .0153 .019 .011 .017 -.001 .006 -.001 |
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OH .1705 .4481 -.1258 .0118 .011 .014 .009 .003 .000 -.004 |
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F .1404 .8909 .0281 .0105 .011 .009 .014 -.002 .006 -.001 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
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CaGe2O5 |
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Nemeth P, Leinenweber K, Groy T L, Buseck P R |
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American Mineralogist 92 (2007) 441-443 |
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A new high-pressure CaGe2O5 polymorph with 5- and 6-coordinated germanium |
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_database_code_amcsd 0004283 |
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7.306 8.268 5.714 90 90 90 Pbam |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .1355 .66590 .5 .0062 .0069 .0058 .0059 .0006 .000 .000 |
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Ge1 0 0 .25331 .0045 .0055 .0045 .0036 -.0001 .000 .000 |
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Ge2 .89175 .64576 0 .0045 .0045 .0048 .0041 -.0001 .000 .000 |
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O1 .1055 .2076 .2389 .0066 .0105 .0052 .0041 -.0009 -.0001 .0013 |
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O2 0 .5 .2071 .0074 .009 .008 .005 .0019 .000 .000 |
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O3 .1567 .9446 .5 .0060 .006 .008 .004 .0010 .000 .000 |
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O4 .6564 .5719 0 .0064 .006 .009 .004 -.0008 .000 .000 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
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|
CaFe3Ti4O12 |
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Leinenweber K, Linton J, Navrotsky A, Fei Y, Parise J B |
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Physics and Chemistry of Minerals 22 (1995) 251-258 |
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High-pressure perovskites on the join CaTiO3-FeTiO3 |
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_database_code_amcsd 0007916 |
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7.46718 7.46718 7.46718 90 90 90 Im3 |
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atom x y z |
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Ca 0 0 0 |
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Fe 0 .5 .5 |
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Ti .25 .25 .25 |
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O 0 .3011 .1869 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
FeTiO3 |
| |
Leinenweber K, Linton J, Navrotsky A, Fei Y, Parise J B |
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Physics and Chemistry of Minerals 22 (1995) 251-258 |
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High-pressure perovskites on the join CaTiO3-FeTiO3 |
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_database_code_amcsd 0007917 |
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5.12334 5.12334 13.76020 90 90 120 R3c |
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atom x y z |
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Fe 0 0 .2871 |
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Ti 0 0 .0000 |
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O .0449 .3446 .0641 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca2TiSiO6 |
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Leinenweber K, Grzechnik A, Voorhees M, Navrotsky A, Yao A, McMillan P F |
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Physics and Chemistry of Minerals 24 (1997) 528-534 |
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Structural variations in Ca(TixSi1-x)O3 perovskites (1>x>0.65) |
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and the ordered phase Ca2TiSiO6 |
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_database_code_amcsd 0008037 |
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7.410 7.410 7.410 90 90 90 Fm3m |
|
atom x y z |
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Ca .25 .25 .25 |
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Ti 0 0 0 |
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Si .5 0 0 |
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O .25 0 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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