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Portlandite |
 |
Henderson D M, Gutowsky H S |
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American Mineralogist 47 (1962) 1231-1251 |
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A nuclear magnetic resonance determination of the hydrogen positions in Ca(OH)2 |
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T = -190 C |
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_database_code_amcsd 0000116 |
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3.585 3.585 4.871 90 90 120 P-3m1 |
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atom x y z |
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Ca 0 0 0 |
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O 1/3 2/3 .2330 |
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H 1/3 2/3 .437 |
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| Download AMC data (View Text File)
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| |
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Portlandite |
|
Henderson D M, Gutowsky H S |
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American Mineralogist 47 (1962) 1231-1251 |
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A nuclear magnetic resonance determination of the hydrogen positions in Ca(OH)2 |
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T = 25 C |
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_database_code_amcsd 0000117 |
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3.5925 3.5925 4.905 90 90 120 P-3m1 |
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atom x y z |
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Ca 0 0 0 |
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O 1/3 2/3 .2330 |
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H 1/3 2/3 .418 |
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| Download AMC data (View Text File)
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Portlandite |
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Iizuka R, Yagi T, Komatsu K, Gotou H, Tsuchiya T, Kusaba K, Kagi H |
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American Mineralogist 98 (2013) 1421-1428 |
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Crystal structure of the high-pressure phase of calcium hydroxide, portlandite: |
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In situ powder and single crystal X-ray diffraction study |
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Note: P = 8.9 GPa |
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Locality: synthetic |
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_database_code_amcsd 0020244 |
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5.8882 6.8408 8.9334 90 104.798 90 I2 |
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atom x y z Uiso |
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Ca1 .208 0 .1980 .0078 |
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Ca2 .710 .736 .1683 .0078 |
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OH1 .390 .267 .137 .026 |
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OH2 .727 .587 .407 .026 |
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OH3 .560 -.032 .367 .026 |
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OH4 .316 .744 .079 .026 |
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| Download AMC data (View Text File)
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Portlandite |
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Nagai T, Ito T, Hattori T, Yamanaka T |
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Physics and Chemistry of Minerals 27 (2000) 462-466 |
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Compression mechanism and amorphization of portlandite, |
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Ca(OH)2: structural refinement under pressure |
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Sample: P = 0.5 GPa |
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_database_code_amcsd 0008414 |
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3.5682 3.5682 4.8625 90 90 120 P-3m1 |
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atom x y z Biso |
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Ca 0 0 0 .30 |
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OH 1/3 2/3 .233 1.0 |
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| Download AMC data (View Text File)
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Portlandite |
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Nagai T, Ito T, Hattori T, Yamanaka T |
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Physics and Chemistry of Minerals 27 (2000) 462-466 |
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Compression mechanism and amorphization of portlandite, |
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Ca(OH)2: structural refinement under pressure |
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Sample: P = 2.4 GPa |
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_database_code_amcsd 0008415 |
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3.5338 3.5338 4.7120 90 90 120 P-3m1 |
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atom x y z Biso |
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Ca 0 0 0 .33 |
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OH 1/3 2/3 .244 1.2 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
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Portlandite |
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Nagai T, Ito T, Hattori T, Yamanaka T |
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Physics and Chemistry of Minerals 27 (2000) 462-466 |
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Compression mechanism and amorphization of portlandite, |
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Ca(OH)2: structural refinement under pressure |
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Sample: P = 4.3 GPa |
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_database_code_amcsd 0008416 |
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3.5104 3.5104 4.6294 90 90 120 P-3m1 |
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atom x y z Biso |
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Ca 0 0 0 .27 |
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OH 1/3 2/3 .249 .9 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
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Portlandite |
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Nagai T, Ito T, Hattori T, Yamanaka T |
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Physics and Chemistry of Minerals 27 (2000) 462-466 |
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Compression mechanism and amorphization of portlandite, |
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Ca(OH)2: structural refinement under pressure |
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Sample: P = 6.3 GPa |
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_database_code_amcsd 0008417 |
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3.4806 3.4806 4.5352 90 90 120 P-3m1 |
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atom x y z Biso |
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Ca 0 0 0 .38 |
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OH 1/3 2/3 .258 .9 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
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Portlandite |
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Nagai T, Ito T, Hattori T, Yamanaka T |
| |
Physics and Chemistry of Minerals 27 (2000) 462-466 |
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Compression mechanism and amorphization of portlandite, |
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Ca(OH)2: structural refinement under pressure |
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Sample: P = 8.1 GPa |
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_database_code_amcsd 0008418 |
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3.4575 3.4575 4.451 90 90 120 P-3m1 |
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atom x y z Biso |
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Ca 0 0 0 .8 |
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OH 1/3 2/3 .266 1.8 |
|
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Portlandite |
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Nagai T, Ito T, Hattori T, Yamanaka T |
| |
Physics and Chemistry of Minerals 27 (2000) 462-466 |
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Compression mechanism and amorphization of portlandite, |
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Ca(OH)2: structural refinement under pressure |
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Sample: P = 9.7 GPa |
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_database_code_amcsd 0008419 |
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3.442 3.442 4.4053 90 90 120 P-3m1 |
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atom x y z Biso |
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Ca 0 0 0 .5 |
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OH 1/3 2/3 .272 2.2 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
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Portlandite |
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Xu H, Zhao Y, Zhang J, Hickmott D D, Daemen L L |
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Physics and Chemistry of Minerals 34 (2007) 223-232 |
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In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high |
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pressure and temperature |
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Sample: P = .07 GPa |
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_database_code_amcsd 0009069 |
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3.5717 3.57 4.8743 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Ca 0 0 0 .006 |
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O 1/3 2/3 .2376 .021 |
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D .369 .738 .4269 1/3 .019 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
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Portlandite |
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Xu H, Zhao Y, Zhang J, Hickmott D D, Daemen L L |
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Physics and Chemistry of Minerals 34 (2007) 223-232 |
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In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high |
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pressure and temperature |
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Sample: P = .15 GPa |
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_database_code_amcsd 0009070 |
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3.5692 3.5692 4.8758 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Ca 0 0 0 .003 |
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O 1/3 2/3 .2382 .021 |
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D .367 .734 .4268 1/3 .024 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
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Portlandite |
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Xu H, Zhao Y, Zhang J, Hickmott D D, Daemen L L |
| |
Physics and Chemistry of Minerals 34 (2007) 223-232 |
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In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high |
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pressure and temperature |
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Sample: P = .78 GPa |
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_database_code_amcsd 0009071 |
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3.5592 3.5592 4.8155 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Ca 0 0 0 .006 |
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O 1/3 2/3 .2394 .020 |
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D .371 .742 .4290 1/3 .023 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
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Portlandite |
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Xu H, Zhao Y, Zhang J, Hickmott D D, Daemen L L |
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Physics and Chemistry of Minerals 34 (2007) 223-232 |
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In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high |
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pressure and temperature |
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Sample: P = 1.61 GPa |
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_database_code_amcsd 0009072 |
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3.5462 3.5462 4.7428 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Ca 0 0 0 .019 |
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O 1/3 2/3 .2421 .015 |
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D .374 .748 .4299 1/3 .031 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
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Portlandite |
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Xu H, Zhao Y, Zhang J, Hickmott D D, Daemen L L |
| |
Physics and Chemistry of Minerals 34 (2007) 223-232 |
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In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high |
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pressure and temperature |
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Sample: P = 2.08 GPa |
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_database_code_amcsd 0009073 |
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3.5384 3.5384 4.7084 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Ca 0 0 0 .027 |
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O 1/3 2/3 .2439 .013 |
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D .375 .750 .4301 1/3 .042 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Portlandite |
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Xu H, Zhao Y, Zhang J, Hickmott D D, Daemen L L |
| |
Physics and Chemistry of Minerals 34 (2007) 223-232 |
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In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high |
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pressure and temperature |
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Sample: P = 2.35 GPa |
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_database_code_amcsd 0009074 |
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3.5341 3.5341 4.6861 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Ca 0 0 0 .028 |
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O 1/3 2/3 .2449 .013 |
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D .375 .750 .432 1/3 .049 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Portlandite |
|
Xu H, Zhao Y, Zhang J, Hickmott D D, Daemen L L |
| |
Physics and Chemistry of Minerals 34 (2007) 223-232 |
|
In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high |
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pressure and temperature |
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Sample: P = 2.44 GPa |
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_database_code_amcsd 0009075 |
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3.5317 3.5317 4.6775 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Ca 0 0 0 .033 |
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O 1/3 2/3 .2455 .012 |
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D .381 .762 .431 1/3 .055 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Portlandite |
|
Xu H, Zhao Y, Zhang J, Hickmott D D, Daemen L L |
| |
Physics and Chemistry of Minerals 34 (2007) 223-232 |
|
In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high |
|
pressure and temperature |
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Sample: P = 3.40 GPa |
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_database_code_amcsd 0009076 |
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3.5175 3.5175 4.6186 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Ca 0 0 0 .034 |
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O 1/3 2/3 .243 .013 |
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D .401 .802 .421 1/3 .067 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Portlandite |
|
Xu H, Zhao Y, Zhang J, Hickmott D D, Daemen L L |
| |
Physics and Chemistry of Minerals 34 (2007) 223-232 |
|
In situ neutron diffraction study of deuterated portlandite Ca(OD)2 at high |
|
pressure and temperature |
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Sample: P = 4.53 GPa |
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_database_code_amcsd 0009077 |
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3.5002 3.5002 4.5646 90 90 120 P-3m1 |
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atom x y z occ Uiso |
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Ca 0 0 0 .027 |
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O 1/3 2/3 .238 .013 |
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D .423 .846 .422 1/3 .053 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Portlandite |
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Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J |
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Acta Crystallographica B49 (1993) 812-817 |
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Hydrogen thermal motion in calcium hydroxide: Ca (O H)2 |
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_cod_database_code 1001768 |
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_database_code_amcsd 0009874 |
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3.589 3.589 4.911 90 90 120 P-3m1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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O1 1/3 2/3 .7663 .0082 .0082 .0106 .00410 0 0 |
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H1 1/3 2/3 .5744 .051 .051 .0157 .0255 0 0 |
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Ca1 0 0 0 .0042 .0042 .0145 .00210 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 (permalink)
|
| |
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Portlandite |
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Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J |
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Acta Crystallographica B49 (1993) 812-817 |
|
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2 |
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_cod_database_code 1001769 |
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_database_code_amcsd 0009875 |
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3.589 3.589 4.911 90 90 120 P-3m1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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O1 1/3 2/3 .7659 .0032 .0032 .0049 .0016 0 0 |
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H1 1/3 2/3 .5715 .0346 .0346 .0107 .0173 0 0 |
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Ca1 0 0 0 .0016 .0016 .0062 .0008 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 (permalink)
|
| |
|
Portlandite |
|
Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J |
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Acta Crystallographica B49 (1993) 812-817 |
|
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2 |
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_cod_database_code 1001787 |
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_database_code_amcsd 0009876 |
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3.589 3.589 4.911 90 90 120 P-3m1 |
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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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O1 1/3 2/3 .7663 .0083 .0083 .0105 .00415 0 0 |
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H1 .3606 .7212 .5762 .333 .0353 .0353 .0162 .0187 .0025 -.0025 |
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Ca1 0 0 0 .0041 .0041 .0145 .00205 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 (permalink)
|
| |
|
Portlandite |
|
Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J |
|
Acta Crystallographica B49 (1993) 812-817 |
|
Hydrogen thermal motion in calcium hydroxide: Ca (O H)2 |
|
_cod_database_code 1001788 |
|
_database_code_amcsd 0009877 |
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3.589 3.589 4.911 90 90 120 P-3m1 |
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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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O1 1/3 2/3 .7658 .0031 .0031 .0044 .00155 0 0 |
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H1 .3599 .7198 .5725 .333 .0204 .0204 .0113 .0136 .0014 -.0014 |
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Ca1 0 0 0 .0015 .0015 .0061 .00075 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 (permalink)
|
| |
|
Portlandite |
|
Wyckoff R W G |
| |
Crystal Structures 1 (1963) 239-444 |
|
Second edition. Interscience Publishers, New York, New York |
|
Note: cadmium iodide structure |
|
_database_code_amcsd 0011777 |
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3.5844 3.5844 4.8962 90 90 120 P-3m1 |
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atom x y z |
|
Ca 0 0 0 |
|
OH 1/3 2/3 .2330 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Portlandite |
|
Busing W, Levy H |
| |
Journal of Chemical Physics 26 (1957) 563-568 |
|
Neutron diffraction study of calcium hydroxide |
|
_cod_database_code 1000045 |
|
_database_code_amcsd 0012953 |
|
3.5862 3.5862 4.8801 90 90 120 P-3m1 |
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atom x y z |
|
Ca 0 0 0 |
|
O 1/3 2/3 .2346 |
|
H 1/3 2/3 .4280 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Portlandite |
|
Busing W, Levy H |
| |
Journal of Chemical Physics 26 (1957) 563-568 |
|
Neutron diffraction study of calcium hydroxide |
|
_cod_database_code 1008781 |
|
_database_code_amcsd 0016656 |
|
3.5918 3.5918 4.9063 90 90 120 P-3m1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 0 0 .70 .70 1.25 .35 0 0 |
|
O1 1/3 2/3 .2341 .73 .73 .93 .37 0 0 |
|
H1 1/3 2/3 .4248 4.23 4.23 1.34 2.12 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 (permalink)
|
| |
