Ice Ih deuterated
Peterson S, Levy H
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
Ice Ih deuterated
Peterson S, Levy H
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
Ice II
Kamb B
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
Ice
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
Ice
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
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
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking
Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking
Total number of retrieved datasets: 