Information card for entry 2242228

Structure parameters

• Chemical name: Barium copper(II) tantalum(V) trisulfide
• Formula: Ba Cu0.34 S3 Ta0.66
• Calculated formula: Ba Cu0.3334 S3 Ta0.6666
• Title of publication: Crystal structure of the mixed-metal trisulfide BaCu~1/3~Ta~2/3~S~3~
• Authors of publication: Bu, Kejun; He, Jianqiao; Wang, Dong; Zheng, Chong; Huang, Fuqiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 713 - 715
• a: 6.835 ± 0.0006 Å
• b: 6.835 ± 0.0006 Å
• c: 5.8318 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 235.94 ± 0.04 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes