| Material name | Ice (1h) | |||||
| Composition | H2O | |||||
| Chemical formula weight | 18.02 | |||||
| System | Hexagonal | |||||
| Temperature (ºC) | -30 | |||||
| a (Å), b (Å), c (Å) | 4.511(3) | 4.511(3) | 7.346(3) | |||
| α (deg), β (deg), γ (deg) | 90 | 90 | 120 | |||
| Unit cell vollume (Å3) | 129 | |||||
| Calculated density (g/㎝3) | 0.93 | |||||
| Z | 4 | |||||
| Space group | P63/mmc (No.194) | |||||
| atom | site | g | x/a | y/b | z/c | B (Å2) |
| H1 | 4f | 0.5 | 1/3 | 2/3 | 0.178(3) | 2.5 |
| H2 | 12k | 0.5 | 0.439(3) | 0.878(4) | 0.020(2) | 2.9 |
| O | 4f | 1 | 1/3 | 2/3 | 0.06226(8) | 3.7 |
| Comment | B values were calculated on the basis of βij values in the reference. | |||||
Reference: A. Goto, T. Hondoh, and S. Mae, Journal of Chemical Physics, 93, 1412 (1990).