Information card for entry 1101149

Structure parameters

• Formula: B3 Ca4 K O9
• Calculated formula: B3 Ca4 K O9
• SMILES: [Ca+2].[O-]B([O-])[O-].[O-]B([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[K+].[O-]B([O-])[O-]
• Title of publication: Structure Determination and Relative Properties of Novel Noncentrosymmetric Borates MM'~4~(BO~3~)~3~ (M = Na, M' = Ca and M = K, M' = Ca, Sr)
• Authors of publication: Li Wu; Xia Long Chen; Yan Ping Xu; Yan Ping Sun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Pages of publication: 3042 - 3047
• a: 10.63455 ± 0.0001 Å
• b: 11.51705 ± 0.00011 Å
• c: 6.51942 ± 0.00006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 798.49 ± 0.02 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 40
• Hermann-Mauguin space group symbol: A m a 2
• Hall space group symbol: A 2 -2a
• Residual factor R(I) for significantly intense reflections: 0.0693
• Method of determination: powder diffraction
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No