Information card for entry 4342933

Structure parameters

• Formula: B3 Ba6 Bi S12
• Calculated formula: B3 Ba6 Bi S12
• Title of publication: Syntheses, Characterization, and Optical Properties of Centrosymmetric Ba3(BS3)1.5(MS3)0.5 and Noncentrosymmetric Ba3(BQ3)(SbQ3).
• Authors of publication: Li, Yan-Yan; Li, Bing-Xuan; Zhang, Ge; Zhou, Liu-Jiang; Lin, Hua; Shen, Jin-Ni; Zhang, Cheng-Yi; Chen, Ling; Wu, Li-Ming
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4761 - 4767
• a: 12.9458 ± 0.0013 Å
• b: 21.1697 ± 0.0014 Å
• c: 8.4207 ± 0.0008 Å
• α: 90°
• β: 101.688 ± 0.007°
• γ: 90°
• Cell volume: 2259.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No