Information card for entry 7216410

Structure parameters

• Formula: Ag3 Ga3 Se8 Si
• Calculated formula: Ag3 Ga3 Se8 Si
• Title of publication: Ag3Ga3SiSe8: a new infrared nonlinear optical material with a chalcopyrite structure
• Authors of publication: Mei, Dajiang; Gong, Pifu; Lin, Zheshuai; Feng, Kai; Yao, Jiyong; Huang, Fuqiang; Wu, Yicheng
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 30
• Pages of publication: 6836
• a: 5.9041 ± 0.0008 Å
• b: 5.9041 ± 0.0008 Å
• c: 10.499 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 365.98 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No