Information card for entry 1568147

Structure parameters

• Formula: Ba Cu1.42 Li0.58 S2
• Calculated formula: Ba Cu1.418 Li0.582 S2
• 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: 3.9191 ± 0.0005 Å
• b: 3.9191 ± 0.0005 Å
• c: 12.677 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 194.71 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 107
• Hermann-Mauguin space group symbol: I 4 m m
• Hall space group symbol: I 4 -2
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No