Information card for entry 4342932

Structure parameters

• Formula: B3 Ba6 S12 Sb
• Calculated formula: B3 Ba6 S12 Sb
• 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: 12.9255 ± 0.0009 Å
• b: 21.1386 ± 0.0011 Å
• c: 8.4194 ± 0.0006 Å
• α: 90°
• β: 101.739 ± 0.005°
• γ: 90°
• Cell volume: 2252.3 ± 0.3 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: 0.0297
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No