Information card for entry 7127992

Structure parameters

• Formula: Ba3 Bi6.5 F10.5 O21.5 Se7
• Calculated formula: Ba3 Bi6.5001 F10.5 O21.5 Se7
• Title of publication: Unexpected aliovalent cation substitution between two NLO materials LiBa₃Bi₆(SeO₃)₇F₁₁ and Ba₃Bi_6.5(SeO₃)₇F_10.5O_0.5.
• Authors of publication: Shi, Shuangshuang; Lin, Chensheng; Zhao, Dan; Luo, Min; Cao, Liling; Peng, Guang; Ye, Ning
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 24
• Pages of publication: 2982 - 2985
• a: 9.479 ± 0.003 Å
• b: 9.479 ± 0.003 Å
• c: 9.566 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 744.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 157
• Hermann-Mauguin space group symbol: P 3 1 m
• Hall space group symbol: P 3 -2
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No