Information card for entry 7041862

Structure parameters

• Formula: Ba4 Cl2 Ge3 S9
• Calculated formula: Ba4 Cl2 Ge3 S9
• SMILES: S1[Ge]([S-])([S-])S[Ge]([S-])([S-])S[Ge]1([S-])[S-].[Ba+2].[Ba+2].[Cl-].[Cl-].[Ba+2].[Ba+2]
• Title of publication: Tailored synthesis of nonlinear optical quaternary chalcohalides: Ba4Ge3S9Cl2, Ba4Si3Se9Cl2 and Ba4Ge3Se9Cl2.
• Authors of publication: Liu, Peng-Fei; Li, Yan-Yan; Zheng, Yu-Jun; Yu, Ju-Song; Duan, Rui-Huan; Chen, Hong; Lin, Hua; Chen, Ling; Wu, Li-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 8
• Pages of publication: 2715 - 2721
• a: 9.82 ± 0.0004 Å
• b: 9.82 ± 0.0004 Å
• c: 12.0544 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1006.7 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0179
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections included in the refinement: 0.0278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No