Information card for entry 1561911

Structure parameters

• Formula: Ba2 Cl K S4 Sn
• Calculated formula: Ba2.01 Cl K0.99 S4 Sn
• Title of publication: Four new chalcohalides, NaBa2SnS4Cl, KBa2SnS4Cl, KBa2SnS4Br and CsBa2SnS4Cl: Syntheses, crystal structures and optical properties
• Authors of publication: Li, Chao; Feng, Kai; Tu, Heng; Yao, Jiyong; Wu, Yicheng
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2015
• Journal volume: 227
• Pages of publication: 104 - 109
• a: 8.3552 ± 0.0007 Å
• b: 8.3552 ± 0.0007 Å
• c: 14.454 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1009.02 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 140
• Hermann-Mauguin space group symbol: I 4/m c m
• Hall space group symbol: -I 4 2c
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.303
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No