Information card for entry 1568152

Structure parameters

• Formula: Ba2 Cu2 Na1.24 O1.25 S3
• Calculated formula: Ba2 Cu2 Na1.234 O1.25 S3
• 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: 22.188 ± 0.002 Å
• b: 4.2597 ± 0.0005 Å
• c: 17.111 ± 0.0018 Å
• α: 90°
• β: 91.544 ± 0.003°
• γ: 90°
• Cell volume: 1616.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No