Information card for entry 4336312

Structure parameters

• Formula: Ba3 Cl Ga Se4
• Calculated formula: Ba3 Cl Ga Se4
• SMILES: [Cl-].[Ga]([Se-])([Se-])([Se-])[Se-].[Ba+2].[Ba+2].[Ba+2]
• Title of publication: Five New Chalcohalides, Ba3GaS4X (X = Cl, Br), Ba3MSe4Cl (M = Ga, In), and Ba7In2Se6F8: Syntheses, Crystal Structures, and Optical Properties
• Authors of publication: Kai Feng; Wenlong Yin; Zuohong Lin; Jiyong Yao; Yicheng Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11503 - 11508
• a: 12.691 ± 0.003 Å
• b: 9.87 ± 0.002 Å
• c: 8.7161 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1091.8 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No