Information card for entry 7233735

Structure parameters

• Formula: Ba4 Cl Ge3 Na S10
• Calculated formula: Ba4 Cl Ge3 Na S10
• SMILES: [Ge]1(S[Ge](S[Ge](S1)([S-])[S-])([S-])[S-])([S-])[S-].[Ba+2].[S-2].[Na+].[Ba+2].[Cl-].[Ba+2].[Ba+2]
• Title of publication: Noncentrosymmetric chalcohalide NaBa4Ge3S10Cl with large band gap and IR NLO response
• Authors of publication: Kai Feng; Lei Kang; Zheshuai Lin; Jiyong Yao; Yicheng Wu
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 4590 - 4596
• a: 9.7653 ± 0.0002 Å
• b: 9.7653 ± 0.0002 Å
• c: 12.0581 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 995.82 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No