Information card for entry 1568150

Structure parameters

• Formula: Ba1.89 Cu13.92 Na6 S12
• Calculated formula: Ba1.893 Cu13.943 Na6 S12
• Title of publication: Discovery of chalcogenides structures and compositions using mixed fluxes
• Authors of publication: Zhou, Xiuquan; Kolluru, Venkata Surya Chaitanya; Xu, Wenqian; Wang, Luqing; Chang, Tieyan; Chen, Yu-Sheng; Yu, Lei; Wen, Jianguo; Chan, Maria K. Y.; Chung, Duck Young; Kanatzidis, Mercouri G.
• Journal of publication: Nature
• Year of publication: 2022
• Journal volume: 612
• Journal issue: 7938
• Pages of publication: 72 - 77
• a: 7.1315 ± 0.0014 Å
• b: 12.365 ± 0.003 Å
• c: 14.892 ± 0.003 Å
• α: 90°
• β: 99.15 ± 0.03°
• γ: 90°
• Cell volume: 1296.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1356
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.476
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No