Information card for entry 7124453

Structure parameters

• Formula: Ba6 Cu2 Fe Ge4 S16
• Calculated formula: Ba6 Cu1.9998 Fe0.9999 Ge4 S16
• Title of publication: From CuFeS2 to Ba6Cu2FeGe4S16: Rational Band Gap Engineering Achieves Large Second-Harmonic-Generation Together with High Laser Damage Threshold
• Authors of publication: Cao, Wangzhu; Mei, Dajiang; Yang, Yi; Wu, YuanWang; Zhang, Lingyun; Wu, Yuandong; He, Xiao; Lin, Zheshuai; Huang, Fu Qiang
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 14.2342 ± 0.0006 Å
• b: 14.2342 ± 0.0006 Å
• c: 14.2342 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2884 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No