Information card for entry 1561912

Structure parameters

• Formula: Ba2 Br K S4 Sn
• Calculated formula: Ba1.998 Br K1.002 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: 12.5124 ± 0.0004 Å
• b: 9.8275 ± 0.0002 Å
• c: 8.8142 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1083.84 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0664
• 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