Information card for entry 7036958

Structure parameters

• Formula: Ba Ge S3
• Calculated formula: Ba Ge S3
• Title of publication: An investigation of new infrared nonlinear optical material: BaCdSnSe4, and three new related centrosymmetric compounds: Ba2SnSe4, Mg2GeSe4, and Ba2Ge2S6.
• Authors of publication: Wu, Kui; Su, Xin; Yang, Zhihua; Pan, Shilie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 19856 - 19864
• a: 15.372 ± 0.006 Å
• b: 5.7611 ± 0.0017 Å
• c: 13.42 ± 0.004 Å
• α: 90°
• β: 115.72 ± 0.02°
• γ: 90°
• Cell volume: 1070.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No