Information card for entry 1550650

Structure parameters

• Formula: Ge Na2 S4 Sr
• Calculated formula: Ge Na2 S4 Sr
• SMILES: [S-][Ge]([S-])([S-])[S-].[Na+].[Na+].[Sr+2]
• Title of publication: Concurrently wide bandgaps and good nonlinear optical responses in A2SrMIVS4 (A = Li, Na; MIV = Ge, Sn) as new potential infrared nonlinear optical materials
• Authors of publication: Wu, Kui; Chu, Yu; Yang, Zhihua; Pan, Shilie
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 23.5427 ± 0.0014 Å
• b: 23.5427 ± 0.0014 Å
• c: 6.9458 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3334 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No