Information card for entry 1561672

Structure parameters

• Formula: Ba2 Cu0 I O2 S Sb
• Calculated formula: Ba2 I O2 S Sb
• SMILES: [O-][Sb]([S-])[O-].[Ba+2].[Ba+2].[I-]
• Title of publication: Synthesis, crystal structure, and optical properties of Ba2SbO2SX (X = Br, I) oxy-chalcohalides
• Authors of publication: Luo, Mengjia; Bu, Kejun; Liu, Yiting; Wang, Ruiqi; Zhang, Xian; Zheng, Chong; Jin, Qingyuan; Zhang, Xiaolei; Huang, Fuqiang
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2019
• Journal volume: 278
• Pages of publication: 120811
• a: 7.731 ± 0.0011 Å
• b: 6.0775 ± 0.0009 Å
• c: 8.0267 ± 0.0011 Å
• α: 90°
• β: 93.045 ± 0.004°
• γ: 90°
• Cell volume: 376.6 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0153
• Residual factor for significantly intense reflections: 0.0135
• Weighted residual factors for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections included in the refinement: 0.0298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No