Information card for entry 7710861

Structure parameters

• Formula: Br I3 Pb3 S
• Calculated formula: Br I3 Pb3 S
• Title of publication: Pb3SBrI3: The first Pb-based chalcohalide with multiple halogens features unique two-dimensional structure composed of diverse Pb-centered polyhedra
• Authors of publication: Yan, Mei; Tang, Ru-Ling; Zhou, Wenfeng; Liu, Wen-Long; Guo, Sheng-Ping
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 8.502 ± 0.002 Å
• b: 4.4946 ± 0.001 Å
• c: 14.526 ± 0.003 Å
• α: 90°
• β: 99.675 ± 0.008°
• γ: 90°
• Cell volume: 547.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No