Information card for entry 7018931

Structure parameters

• Formula: Ba Ga2 S6 Si
• Calculated formula: Ba Ga2.01 S6 Si0.99
• Title of publication: BaGa(2)MQ(6) (M = Si, Ge; Q = S, Se): a new series of promising IR nonlinear optical materials.
• Authors of publication: Yin, Wenlong; Feng, Kai; He, Ran; Mei, Dajiang; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5653 - 5661
• a: 9.5544 ± 0.0002 Å
• b: 9.5544 ± 0.0002 Å
• c: 8.6498 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 683.82 ± 0.04 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0144
• Residual factor for significantly intense reflections: 0.0144
• Weighted residual factors for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections included in the refinement: 0.0313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No