Information card for entry 4509252

Structure parameters

• Formula: B3 Ba3 F5 O9 Sr4
• Calculated formula: B3 Ba3 F5 O9 Sr4
• SMILES: B([O-])([O-])[O-].[F-].[F-].[O-]B([O-])[O-].[F-].B([O-])([O-])[O-].[F-].[F-].[Ba+2].[Ba+2].[Ba+2].[Sr+2].[Sr+2].[Sr+2].[Sr+2]
• Title of publication: Crystal Growth, Structure, and Properties of a Non-Centrosymmetric Fluoride Borate, Ba3Sr4(BO3)3F5
• Authors of publication: Zhang, Guochun; Liu, Zuoliang; Zhang, Jianxiu; Fan, Feidi; Liu, Youchen; Fu, Peizhen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 3137
• a: 10.8953 ± 0.0016 Å
• b: 10.8953 ± 0.0016 Å
• c: 6.9381 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 713.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 186
• Hermann-Mauguin space group symbol: P 63 m c
• Hall space group symbol: P 6c -2c
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No