Information card for entry 7215447

Structure parameters

• Formula: B4 Ca3 D12 O3
• Calculated formula: B4 Ca3 D12 O3
• SMILES: B([O-])([O-])[O-].[B]([2H])([2H])([2H])[2H].[B]([2H])([2H])([2H])[2H].[Ca+2].[Ca+2].[B]([2H])([2H])([2H])[2H].[Ca+2]
• Title of publication: The crystal structure of the first borohydride borate, Ca3(BD4)3(BO3)
• Authors of publication: Riktor, M. D.; Filinchuk, Y.; Vajeeston, P.; Bardají, E. G.; Fichtner, M.; Fjellvåg, H.; Sørby, M. H.; Hauback, B. C.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 7188
• a: 8.9981 ± 0.00024 Å
• b: 8.05617 ± 0.00021 Å
• c: 11.7678 ± 0.00026 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 853.05 ± 0.04 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Goodness-of-fit parameter for all reflections: 72.44
• Method of determination: powder diffraction
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No