Information card for entry 2300254

Structure parameters

• Formula: D2 O
• Calculated formula: D2 O
• SMILES: O([2H])[2H]
• Title of publication: Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa
• Authors of publication: Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 846 - 866
• a: 12.8396 ± 0.001 Å
• b: 12.8396 Å
• c: 6.1628 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 879.86 ± 0.12 ų
• Number of distinct elements: 2
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Method of determination: powder diffraction
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No