Information card for entry 4003691

Structure parameters

• Formula: Ba Bi Cs3 O14 P4
• Calculated formula: Ba Bi Cs3 O14 P4
• Title of publication: A3BBi(P2O7)2 (A = Rb, Cs; B = Pb, Ba): Isovalent Cation Substitution to Sustain Large Second-Harmonic Generation Responses
• Authors of publication: Qi, Lu; Chen, Zhaohui; Shi, Xuerui; Zhang, Xiaodong; Jing, Qun; Li, Na; Jiang, Zhongqi; Zhang, Bingbing; Lee, Ming-Hsien
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 9.4656 ± 0.0003 Å
• b: 9.9015 ± 0.0003 Å
• c: 17.6265 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1652.02 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No