Information card for entry 7709599

Structure parameters

• Formula: Br2 Cs2 In P S4
• Calculated formula: Br2 Cs2 In P S4
• Title of publication: The synthesis and structure-property relation analysis of metal chalcohalide crystals Cs2InPS4X2 (X = Cl, Br) with mixed anions
• Authors of publication: Tang, Chunlan; Xing, Wen-Hao; Wang, Naizheng; Tang, Jian; Lin, Zheshuai; Wu, Jieyun; Yin, Wenlong; Bin, Kang
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.8353 ± 0.0004 Å
• b: 7.9969 ± 0.0003 Å
• c: 16.4742 ± 0.0006 Å
• α: 90°
• β: 97.011 ± 0.004°
• γ: 90°
• Cell volume: 1286.04 ± 0.09 ų
• Cell temperature: 296.67 ± 0.1 K
• Ambient diffraction temperature: 296.67 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No