Information card for entry 4334117

Structure parameters

• Formula: Bi2 Cl8 Hg3 S2
• Calculated formula: Bi2 Cl8 Hg3 S2
• Title of publication: Mercury Bismuth Chalcohalides, Hg3Q2Bi2Cl8 (Q = S, Se, Te): Syntheses, Crystal Structures, Band Structures, and Optical Properties
• Authors of publication: Arief C. Wibowo; Christos D. Malliakas; Duck Young Chung; Jino Im; Arthur J. Freeman; Mercouri G. Kanatzidis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2973 - 2979
• a: 12.945 ± 0.005 Å
• b: 7.3875 ± 0.0015 Å
• c: 9.2658 ± 0.0019 Å
• α: 90°
• β: 116.64 ± 0.04°
• γ: 90°
• Cell volume: 792 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No