Information card for entry 1562730

Structure parameters

• Formula: Ba2 Ga Sb Se5
• Calculated formula: Ba2 Ga Sb Se5
• SMILES: [Ba+2].[Ba+2].[Se-][Sb]1[Se][Ga]([Se-])([Se]1)[Se-]
• Title of publication: Synthesis, structural characterization and optical properties of new compounds: Centrosymmetric Ba2GaMQ5 (M=Sb,Bi; Q=Se,Te), Ba2InSbTe5 and noncentrosymmetric Ba2InSbSe5
• Authors of publication: Hao, Wenyu; Mei, Dajiang; Yin, Wenlong; Feng, Kai; Yao, Jiyong; Wu, Yicheng
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2013
• Journal volume: 198
• Pages of publication: 81 - 86
• a: 12.681 ± 0.003 Å
• b: 9.1442 ± 0.0018 Å
• c: 9.2423 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1071.7 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No