Information card for entry 1565091

Structure parameters

• Common name: Cs2Ba3Li6Ga28S49
• Formula: Ba3 Cs2 Ga28 Li6 S49
• Calculated formula: Ba3.01 Cs1.99 Ga28 Li6 S49
• Title of publication: Balanced infrared nonlinear optical performance achieved by modulating the covalency and ionicity distributions in the electron localization function map.
• Authors of publication: Liu, Bin-Wen; Jiang, Xiao-Ming; Pei, Shao-Min; Chen, Wen-Fa; Yang, Long-Qi; Guo, Guo-Cong
• Journal of publication: Materials horizons
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 3394 - 3398
• a: 19.306 ± 0.0004 Å
• b: 19.306 ± 0.0004 Å
• c: 12.0861 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3901.23 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 185
• Hermann-Mauguin space group symbol: P 63 c m
• Hall space group symbol: P 6c -2
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No