Information card for entry 7041861

Structure parameters

• Formula: Ba4 Cl2 Se9 Si3
• Calculated formula: Ba4 Cl2 Se9 Si3
• SMILES: [Ba+2].[Cl-].[Se-][Si]1([Se-])[Se][Si]([Se-])([Se][Si]([Se-])([Se]1)[Se-])[Se-].[Ba+2].[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: 10.0024 ± 0.0016 Å
• b: 10.0024 ± 0.0016 Å
• c: 12.406 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1074.9 ± 0.4 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: 0.0194
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No