Information card for entry 7220587

Structure parameters

• Formula: B3 Ba7 Br Ge O13
• Calculated formula: B3 Ba7 Br Ge O13
• SMILES: B([O-])([O-])[O-].[Ba+2].[O-][Ge]([O-])([O-])[O-].[Ba+2].[O-]B([O-])[O-].[Ba+2].[Br-].[Ba+2].[Ba+2].[Ba+2].[Ba+2].B([O-])([O-])[O-]
• Title of publication: Ba7(BO3)3GeO4X (X=Cl, Br): the borogermanate halides with rigid GeO4 tetrahedra and flexible XBa6 octahedra
• Authors of publication: Wen, Ming; Lian, Zhipeng; Wu, Hongping; Su, Xin; Yan, Qingfeng; Lu, Juanjuan; Yang, Zhihua; Pan, ShiLie
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 20.381 ± 0.008 Å
• b: 7.477 ± 0.003 Å
• c: 11.175 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1702.9 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 55
• Hermann-Mauguin space group symbol: P b a m
• Hall space group symbol: -P 2 2ab
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No