Information card for entry 1562920

Structure parameters

• Formula: Ba Ga2 Ge Se6
• Calculated formula: Ba Ga2.01 Ge0.99 Se6
• Title of publication: BaGa2GeX6(X=S, Se): New mid-IR nonlinear optical crystals with large band gaps
• Authors of publication: Lin, Xinsong; Guo, Yifeng; Ye, Ning
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2012
• Journal volume: 195
• Pages of publication: 172 - 177
• a: 10.0438 ± 0.0013 Å
• b: 10.0438 ± 0.0013 Å
• c: 9.114 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 796.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No