Information card for entry 1573547

Structure parameters

• Formula: B2 Ba Ca Cs F O5
• Calculated formula: B2 Ba Ca Cs F O5
• SMILES: B([O-])(OB([O-])[O-])[O-].[F-].[Ca+2].[Ba+2].[Cs+]
• Title of publication: Rational design of a series of non-centrosymmetric antiperovskite and double antiperovskite borate fluorides.
• Authors of publication: Chen, Fuqiang; Wu, Hongping; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Yu, Hongwei
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 2015 - 2023
• a: 8.8668 ± 0.0004 Å
• b: 8.8668 ± 0.0004 Å
• c: 8.7669 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 689.25 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No