American Mineralogist Crystal Structure Database

11 matching records for this search.

Ice Ih deuterated
 
Peterson S, Levy H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=10&spage=70
Acta Crystallographica 10 (1957) 70-76
A Single-Crystal Neutron Diffraction Study of Heavy Ice
_cod_database_code 1008748
_database_code_amcsd 0016627
4.513 4.513 7.355 90 90 120 P6_3/mmc
atom     x     y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
O1     1/3   2/3 .0629       2.39   2.39   2.39    1.2      0      0
D1     1/3   2/3 .1989  .5   3.23   3.23   2.97   1.62      0      0
D2   .4551 .9102 .0182  .5   3.30   2.80   3.05    1.4    .24    .48
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Ice Ih deuterated
 
Peterson S, Levy H
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=10&spage=70
Acta Crystallographica 10 (1957) 70-76
A Single-Crystal Neutron Diffraction Study of Heavy Ice
_cod_database_code 1008749
_database_code_amcsd 0016628
4.489 4.489 7.327 90 90 120 P6_3/mmc
atom     x    y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
O1     1/3  2/3 .0620       1.53   1.53   1.48    .76      0      0
D1     1/3  2/3 .1980  .5   2.41   2.41   1.81    1.2      0      0
D2   .4545 .909 .0172  .5   2.29   1.85   2.43    .92    .24    .48
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Ice II
 
Kamb B
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=17&spage=1437
Acta Crystallographica 17 (1964) 1437-1449
Ice II: A proton-ordered form of ice
Note: T = -75 C, P = 0.3 GPa
Locality: synthetic
_database_code_amcsd 0018367
7.78 7.78 7.78 113.1 113.1 113.1 R-3
atom    x    y     z Biso
O1   .273 .024 -.146 1.93
O2   .478  .75  .332 1.78
H1   .165 .069  -.19 2.10
H2   .413 .205 -.003 2.10
H3   .719 .401  .395 2.10
H4   .741 .203   .36 2.10
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Ice Ih
 
Bernal J, Fowler R
 
Journal of Chemical Physics 1 (1933) 515-548
A Theory of Water and Ionic Solution, with Particular Reference to
Hydrogen and Hydroxyl Ions
_cod_database_code 1011023
_database_code_amcsd 0017930
7.82 7.82 7.36 90 90 120 P6_3cm
atom    x    y     z
O1    1/3    0 .0625
O2    2/3    0 .9375
H1    1/3    0  .174
H2   .438    0  .026
H3   .772 .105  .975
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Ice II
 
McFarlan R
 
Journal of Chemical Physics 4 (1936) 60-64
The Structure of Ice II
_cod_database_code 1011063
_database_code_amcsd 0017962
7.8 4.5 5.56 90 90 90 C222_1
atom    x    y    z
O1   .167 .205 .178
H1   .167    0    0
H2      0  .25  .25
H3    .25 .455  .25
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Ice III
 
McFarlan R
 
Journal of Chemical Physics 4 (1936) 253-259
The Structure of Ice III
_cod_database_code 1011024
_database_code_amcsd 0017931
10.2 5.87 7.17 90 90 90 Ibam
atom    x    y     z
O1   .126 .218 .0625
H1    .25  .25     0
H2   .126    0     0
H3      0 .218     0
H4      0   .5   .25
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Ice IV
 
Engelhardt H, Kamb B
 
Journal of Chemical Physics 75 (1981) 5887-5899
Structure of ice IV, a metastable high-pressure phase
Note: T = 110 K, synthesized at 4-5.5 kb
Locality: synthetic
_database_code_amcsd 0018368
7.60 7.60 7.60 70.1 70.1 70.1 R-3c
atom     x      y      z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
O1   .3804 -.1109 -.2396           .0103  .0073  .0094 -.0021 -.0039 -.0092
O2   .0855  .0855  .0855           .0075  .0075  .0075 -.0042 -.0042 -.0042
H1     .03    .03    .03  .5  1.9
H2     .14    .18    .01  .5  1.9
H3     .21    .33   -.10  .5  1.9
H4     .30   -.01   -.28  .5  1.9
H5     .22    .11   -.34  .5  1.9
H6     .28    .41   -.02  .5  1.9
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Ice
Download hom/ice.pdf
Fortes A D, Wood I G, Grigoriev D, Alfredsson M, Kipfstuhl S, Knight K S, Smith R I
 
Journal of Chemical Physics 120 (2004) 11376-11379
No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction
Note: T = 100 K
Note: known as ice-IH
Locality: Kohen Station, Antarctica
_database_code_amcsd 0018366
4.497479 4.497479 7.322382 90 90 120 P6_3/mmc
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O      1/3   2/3 .0614      .0079  .0079  .0060  .0040      0      0
H1     1/3   2/3 .1964  .5  .0211  .0211  .0082  .0106      0      0
H2   .4510 .9019 .0179  .5  .0169  .0124  .0174  .0062  .0037  .0075
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Ice
Download hom/ice.pdf
Fortes A D, Wood I G, Grigoriev D, Alfredsson M, Kipfstuhl S, Knight K S, Smith R I
 
Journal of Chemical Physics 120 (2004) 11376-11379
No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction
Note: T = 100 K
Note: known as ice-IH
Locality: Kohen Station, Antarctica
_database_code_amcsd 0018366
4.497479 4.497479 7.322382 90 90 120 P6_3/mmc
atom     x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
O      1/3   2/3 .0614      .0079  .0079  .0060  .0040      0      0
H1     1/3   2/3 .1964  .5  .0211  .0211  .0082  .0106      0      0
H2   .4510 .9019 .0179  .5  .0169  .0124  .0174  .0062  .0037  .0075
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Ice VII
 
Kamb B, Davis B L
 
Proceedings of the National Academy of Sciences 52 (1964) 1433-1439
Ice VII, the densest form of ice
Note: T = 223 K, P = 2.5 GPa
Locality: synthetic
_database_code_amcsd 0018369
3.30 3.30 3.30 90 90 90 Pn3m
atom   x   y   z occ
O      0   0   0
H    .17 .17 .17  .5
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Ice VI
 
Kamb B
 
Science 150 (1965) 205-209
Structure of ice VI
_database_code_amcsd 0015417
6.27 6.27 5.79 90 90 90 P4_2/nmc
atom  x    y    z
Wat1  0 .276 .382
Wat2  0    0    0
Wat3 .5   .5   .5
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Total number of retrieved datasets: 11
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