Information card for entry 1562734

Structure parameters

• Formula: Ba2 In Sb Se5
• Calculated formula: Ba2 In Sb Se5
• SMILES: [In]1([Se])[Se][Sb]2([Se])([Se])[Se]([In]([Se]1)([Se])[Se])[Sb]([Se]2)[Se].[Ba+2].[Ba+2].[Ba+2].[Ba+2]
• 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: 4.305 ± 0.0009 Å
• b: 18.968 ± 0.004 Å
• c: 13.034 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1064.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No