American Mineralogist Crystal Structure Database

25 matching records for this search.

Portlandite
Download hom/portlandite.pdf
Henderson D M, Gutowsky H S
Download am/vol47/AM47_1231.pdf
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
Download hom/portlandite.pdf
Henderson D M, Gutowsky H S
Download am/vol47/AM47_1231.pdf
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
Download hom/portlandite.pdf
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
Download hom/portlandite.pdf
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
Download hom/portlandite.pdf
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
Download hom/portlandite.pdf
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
Download hom/portlandite.pdf
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
Download hom/portlandite.pdf
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
Download hom/portlandite.pdf
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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View JMOL 3-D Structure (permalink)
 
Portlandite
Download hom/portlandite.pdf
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
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
Download hom/portlandite.pdf
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
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
Download hom/portlandite.pdf
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
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
Download hom/portlandite.pdf
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
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
Download hom/portlandite.pdf
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
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
Download hom/portlandite.pdf
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
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
Download hom/portlandite.pdf
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
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
Download hom/portlandite.pdf
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
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
Download hom/portlandite.pdf
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
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
Download hom/portlandite.pdf
Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=49&spage=812
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
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
Download hom/portlandite.pdf
Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=49&spage=812
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
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
Download hom/portlandite.pdf
Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=49&spage=812
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
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
Download hom/portlandite.pdf
Desgranges L, Grebille D, Calvarin g, Chevrier G, Floquet N, Niepce J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=49&spage=812
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
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Portlandite
Download hom/portlandite.pdf
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
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Portlandite
Download hom/portlandite.pdf
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
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
Download hom/portlandite.pdf
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)
 
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Total number of retrieved datasets: 25
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