Information card for entry 7124344

Structure parameters

• Formula: Ba0.81 Ga2 K0.38 Se4
• Calculated formula: Ba0.806 Ga2 K0.38 Se4
• Title of publication: Partial substitution induced centrosymmetric to noncentrosymmetric structure transformation and promising second-order nonlinear optical properties of (K0.38Ba0.81)Ga2Se4
• Authors of publication: Li, Ya-Nan; Chi, Yang; Sun, Zong-Dong; Xue, Huaiguo; Suen, Nian-Tzu; Guo, Sheng-Ping
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 8.0211 ± 0.0004 Å
• b: 8.0211 ± 0.0004 Å
• c: 6.2888 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 404.61 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 108
• Hermann-Mauguin space group symbol: I 4 c m
• Hall space group symbol: I 4 -2c
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No