Information card for entry 2243829

Structure parameters

• Formula: Ba5 I2 O12
• Calculated formula: Ba5 I2 O12
• SMILES: [I](=O)([O-])([O-])([O-])([O-])[O-].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[I](=O)([O-])([O-])([O-])([O-])[O-]
• Title of publication: Ba~5~(IO~6~)~2~: crystal structure evolution from room temperature to 80K
• Authors of publication: Bi, David Wenhua; Baral, Priya Ranjan; Magrez, Arnaud
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 634 - 637
• a: 19.7361 ± 0.0003 Å
• b: 5.8779 ± 0.0001 Å
• c: 10.5749 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1226.76 ± 0.03 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80.15 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes