Information card for entry 4001948

Structure parameters

• Formula: Ba Cu0.25 Ga1.25 S2.32 Se0.68
• Calculated formula: Ba Cu0.25 Ga1.25 S2.248 Se0.719
• Title of publication: New Metal Chalcogenides Ba4CuGa5Q12(Q = S, Se) Displaying Strong Infrared Nonlinear Optical Response
• Authors of publication: Kuo, Shu-Ming; Chang, Yu-Ming; Chung, In; Jang, Joon-Ik; Her, Bo-Hsian; Yang, Siao-Han; Ketterson, John B.; Kanatzidis, Mercouri G.; Hsu, Kuei-Fang
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 2427
• a: 13.1585 ± 0.0002 Å
• b: 13.1585 ± 0.0002 Å
• c: 6.352 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1099.82 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0193
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No