Information card for entry 1576288

Structure parameters

• Formula: Bi K P2 S6
• Calculated formula: Bi K P2 S6
• Title of publication: Maximizing the second-harmonic generation response via coordination-induced localization of nonbonding electrons
• Authors of publication: Zhang, Jia-Xiang; Xu, A-Lan; Chi, Yang; Wu, Xin-Tao; Lin, Hua; Zhu, Qi-Long
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 6.629 ± 0.003 Å
• b: 7.416 ± 0.003 Å
• c: 9.919 ± 0.005 Å
• α: 90°
• β: 92.097 ± 0.008°
• γ: 90°
• Cell volume: 487.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No