Portlandite
Henderson D M, Gutowsky H S
American Mineralogist 47 (1962) 1231-1251
A nuclear magnetic resonance determination of the hydrogen positions in Ca(OH)2
T = -190 C
_database_code_amcsd 0000116
3.585 3.585 4.871 90 90 120 P-3m1
atom x y z
Ca 0 0 0
O 1/3 2/3 .2330
H 1/3 2/3 .437
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Portlandite
Henderson D M, Gutowsky H S
American Mineralogist 47 (1962) 1231-1251
A nuclear magnetic resonance determination of the hydrogen positions in Ca(OH)2
T = 25 C
_database_code_amcsd 0000117
3.5925 3.5925 4.905 90 90 120 P-3m1
atom x y z
Ca 0 0 0
O 1/3 2/3 .2330
H 1/3 2/3 .418
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Portlandite
Iizuka R, Yagi T, Komatsu K, Gotou H, Tsuchiya T, Kusaba K, Kagi H
American Mineralogist 98 (2013) 1421-1428
Crystal structure of the high-pressure phase of calcium hydroxide, portlandite:
In situ powder and single crystal X-ray diffraction study
Note: P = 8.9 GPa
Locality: synthetic
_database_code_amcsd 0020244
5.8882 6.8408 8.9334 90 104.798 90 I2
atom x y z Uiso
Ca1 .208 0 .1980 .0078
Ca2 .710 .736 .1683 .0078
OH1 .390 .267 .137 .026
OH2 .727 .587 .407 .026
OH3 .560 -.032 .367 .026
OH4 .316 .744 .079 .026
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Portlandite
Nagai T, Ito T, Hattori T, Yamanaka T
Physics and Chemistry of Minerals 27 (2000) 462-466
Compression mechanism and amorphization of portlandite,
Ca(OH)2: structural refinement under pressure
Sample: P = 0.5 GPa
_database_code_amcsd 0008414
3.5682 3.5682 4.8625 90 90 120 P-3m1
atom x y z Biso
Ca 0 0 0 .30
OH 1/3 2/3 .233 1.0
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Portlandite
Nagai T, Ito T, Hattori T, Yamanaka T
Physics and Chemistry of Minerals 27 (2000) 462-466
Compression mechanism and amorphization of portlandite,
Ca(OH)2: structural refinement under pressure
Sample: P = 2.4 GPa
_database_code_amcsd 0008415
3.5338 3.5338 4.7120 90 90 120 P-3m1
atom x y z Biso
Ca 0 0 0 .33
OH 1/3 2/3 .244 1.2
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Portlandite
Nagai T, Ito T, Hattori T, Yamanaka T
Physics and Chemistry of Minerals 27 (2000) 462-466
Compression mechanism and amorphization of portlandite,
Ca(OH)2: structural refinement under pressure
Sample: P = 4.3 GPa
_database_code_amcsd 0008416
3.5104 3.5104 4.6294 90 90 120 P-3m1
atom x y z Biso
Ca 0 0 0 .27
OH 1/3 2/3 .249 .9
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Portlandite
Nagai T, Ito T, Hattori T, Yamanaka T
Physics and Chemistry of Minerals 27 (2000) 462-466
Compression mechanism and amorphization of portlandite,
Ca(OH)2: structural refinement under pressure
Sample: P = 6.3 GPa
_database_code_amcsd 0008417
3.4806 3.4806 4.5352 90 90 120 P-3m1
atom x y z Biso
Ca 0 0 0 .38
OH 1/3 2/3 .258 .9
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Portlandite
Nagai T, Ito T, Hattori T, Yamanaka T
Physics and Chemistry of Minerals 27 (2000) 462-466
Compression mechanism and amorphization of portlandite,
Ca(OH)2: structural refinement under pressure
Sample: P = 8.1 GPa
_database_code_amcsd 0008418
3.4575 3.4575 4.451 90 90 120 P-3m1
atom x y z Biso
Ca 0 0 0 .8
OH 1/3 2/3 .266 1.8
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Portlandite
Nagai T, Ito T, Hattori T, Yamanaka T
Physics and Chemistry of Minerals 27 (2000) 462-466
Compression mechanism and amorphization of portlandite,
Ca(OH)2: structural refinement under pressure
Sample: P = 9.7 GPa
_database_code_amcsd 0008419
3.442 3.442 4.4053 90 90 120 P-3m1
atom x y z Biso
Ca 0 0 0 .5
OH 1/3 2/3 .272 2.2
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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
Sample: P = .07 GPa
_database_code_amcsd 0009069
3.5717 3.57 4.8743 90 90 120 P-3m1
atom x y z occ Uiso
Ca 0 0 0 .006
O 1/3 2/3 .2376 .021
D .369 .738 .4269 1/3 .019
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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
Sample: P = .15 GPa
_database_code_amcsd 0009070
3.5692 3.5692 4.8758 90 90 120 P-3m1
atom x y z occ Uiso
Ca 0 0 0 .003
O 1/3 2/3 .2382 .021
D .367 .734 .4268 1/3 .024
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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
Sample: P = .78 GPa
_database_code_amcsd 0009071
3.5592 3.5592 4.8155 90 90 120 P-3m1
atom x y z occ Uiso
Ca 0 0 0 .006
O 1/3 2/3 .2394 .020
D .371 .742 .4290 1/3 .023
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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
Sample: P = 1.61 GPa
_database_code_amcsd 0009072
3.5462 3.5462 4.7428 90 90 120 P-3m1
atom x y z occ Uiso
Ca 0 0 0 .019
O 1/3 2/3 .2421 .015
D .374 .748 .4299 1/3 .031
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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
Sample: P = 2.08 GPa
_database_code_amcsd 0009073
3.5384 3.5384 4.7084 90 90 120 P-3m1
atom x y z occ Uiso
Ca 0 0 0 .027
O 1/3 2/3 .2439 .013
D .375 .750 .4301 1/3 .042
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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
Sample: P = 2.35 GPa
_database_code_amcsd 0009074
3.5341 3.5341 4.6861 90 90 120 P-3m1
atom x y z occ Uiso
Ca 0 0 0 .028
O 1/3 2/3 .2449 .013
D .375 .750 .432 1/3 .049
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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
Sample: P = 2.44 GPa
_database_code_amcsd 0009075
3.5317 3.5317 4.6775 90 90 120 P-3m1
atom x y z occ Uiso
Ca 0 0 0 .033
O 1/3 2/3 .2455 .012
D .381 .762 .431 1/3 .055
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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
Sample: P = 3.40 GPa
_database_code_amcsd 0009076
3.5175 3.5175 4.6186 90 90 120 P-3m1
atom x y z occ Uiso
Ca 0 0 0 .034
O 1/3 2/3 .243 .013
D .401 .802 .421 1/3 .067
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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
Sample: P = 4.53 GPa
_database_code_amcsd 0009077
3.5002 3.5002 4.5646 90 90 120 P-3m1
atom x y z occ Uiso
Ca 0 0 0 .027
O 1/3 2/3 .238 .013
D .423 .846 .422 1/3 .053
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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 1001768
_database_code_amcsd 0009874
3.589 3.589 4.911 90 90 120 P-3m1
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1 1/3 2/3 .7663 .0082 .0082 .0106 .00410 0 0
H1 1/3 2/3 .5744 .051 .051 .0157 .0255 0 0
Ca1 0 0 0 .0042 .0042 .0145 .00210 0 0
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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 1001769
_database_code_amcsd 0009875
3.589 3.589 4.911 90 90 120 P-3m1
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1 1/3 2/3 .7659 .0032 .0032 .0049 .0016 0 0
H1 1/3 2/3 .5715 .0346 .0346 .0107 .0173 0 0
Ca1 0 0 0 .0016 .0016 .0062 .0008 0 0
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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 1001787
_database_code_amcsd 0009876
3.589 3.589 4.911 90 90 120 P-3m1
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1 1/3 2/3 .7663 .0083 .0083 .0105 .00415 0 0
H1 .3606 .7212 .5762 .333 .0353 .0353 .0162 .0187 .0025 -.0025
Ca1 0 0 0 .0041 .0041 .0145 .00205 0 0
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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
3.589 3.589 4.911 90 90 120 P-3m1
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O1 1/3 2/3 .7658 .0031 .0031 .0044 .00155 0 0
H1 .3599 .7198 .5725 .333 .0204 .0204 .0113 .0136 .0014 -.0014
Ca1 0 0 0 .0015 .0015 .0061 .00075 0 0
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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
3.5844 3.5844 4.8962 90 90 120 P-3m1
atom x y z
Ca 0 0 0
OH 1/3 2/3 .2330
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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
atom x y z
Ca 0 0 0
O 1/3 2/3 .2346
H 1/3 2/3 .4280
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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
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