Information card for entry 7126431

Structure parameters

• Formula: B Ba6 Cl9 O3
• Calculated formula: B Ba6 Cl9 O3
• Title of publication: Ba₆BO₃Cl₉ and Pb₆BO₄Cl₇: structural insights into ortho-borates with uncondensed BO₄ tetrahedra.
• Authors of publication: Li, Wei; Wu, Hongping; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 45
• Pages of publication: 6086 - 6089
• a: 8.229 ± 0.002 Å
• b: 12.2589 ± 0.0017 Å
• c: 19.08 ± 0.004 Å
• α: 90°
• β: 90.203 ± 0.012°
• γ: 90°
• Cell volume: 1924.7 ± 0.7 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No