Information card for entry 1574431

Structure parameters

• Common name: K5BaClIn18Se30
• Formula: Ba Cl In18 K5 Se30
• Calculated formula: Ba1.0001 Cl In18 K5 Se30
• Title of publication: Non-centrosymmetric structures designed rationally <i>via</i> a "dimensionality addition" strategy toward the promising nonlinear optical family [A-X][In-Se] (A = K/Ba and Rb/Ba; X = Cl and Br).
• Authors of publication: Pei, Shao-Min; Wu, Fan; Zhang, Ming-Shu; Chen, Wen-Fa; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong
• Journal of publication: Materials horizons
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 5204 - 5210
• a: 14.0037 ± 0.0003 Å
• b: 14.0037 ± 0.0003 Å
• c: 19.6844 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3343.02 ± 0.18 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: 0.0205
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No