Information card for entry 1574430

Structure parameters

• Common name: K13BaCl5In22Se38
• Formula: Ba Cl5 In22 K13 Se38
• Calculated formula: Ba Cl5 In22 K13 Se38
• 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: 25.552 ± 0.005 Å
• b: 11.5176 ± 0.0003 Å
• c: 20.3164 ± 0.0019 Å
• α: 90°
• β: 125.12 ± 0.02°
• γ: 90°
• Cell volume: 4890.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No