Information card for entry 2213597

Structure parameters

• Chemical name: Pentabarium ditantalum dichloride nonaoxide
• Formula: Ba5 Cl2 O9 Ta2
• Calculated formula: Ba5 Cl2 O9 Ta2
• SMILES: [Ta]12(O[Ta](O1)(O2)([O-])([O-])[O-])([O-])([O-])[O-].[Cl-].[Cl-].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2]
• Title of publication: A synchrotron study of Ba~5~Ta~2~Cl~2~O~9~
• Authors of publication: Barnes, Andrew D. J.; Francesconi, M. Grazia; Prior, Timothy J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: i127 - i128
• a: 5.9787 ± 0.0003 Å
• b: 5.9787 ± 0.0003 Å
• c: 24.796 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 767.58 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.7848 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes