Information card for entry 2206572

Structure parameters

• Common name: Barium vanadate chloride
• Chemical name: Pentabarium tris(vanadate) chloride
• Formula: Ba5 Cl O12 V3
• Calculated formula: Ba5 Cl O12 V3
• SMILES: [Ba+2].[Ba+2].O=[V]([O-])([O-])[O-].[Ba+2].[Ba+2].[Cl-].O=[V]([O-])([O-])[O-].[Ba+2].[V](=O)([O-])([O-])[O-]
• Title of publication: Apatite-type Ba~5~(VO~4~)~3~Cl
• Authors of publication: Roh, Yun-Ho; Hong, Seung-Tae
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: i140 - i142
• a: 10.5565 ± 0.0001 Å
• b: 10.5565 ± 0.0001 Å
• c: 7.7584 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 748.76 ± 0.014 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.015
• Weighted residual factors for all reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections included in the refinement: 0.0344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.4614
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No