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