Information card for entry 4003499

Structure parameters

• Formula: Cu P S4 Zn
• Calculated formula: Cu P S4 Zn
• Title of publication: Molecular Construction from AgGaS2 to CuZnPS4: Defect-Induced Second Harmonic Generation Enhancement and Cosubstitution-Driven Band Gap Enlargement
• Authors of publication: Li, Zhuang; Zhang, Shengzi; Huang, Zhiwei; Zhao, Li-Dong; Uykur, Ece; Xing, Wenhao; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 5.498 ± 0.0004 Å
• b: 5.498 ± 0.0004 Å
• c: 9.211 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 278.43 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 121
• Hermann-Mauguin space group symbol: I -4 2 m
• Hall space group symbol: I -4 2
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.302
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No