Information card for entry 1568161

Structure parameters

• Formula: Ba4 Cu12 Rb6 Se13
• Calculated formula: Ba4 Cu12 Rb6 Se13
• SMILES: [Se]123456789%10%11[Cu]%12%13%14[Se]%15[Cu]%16%176[Se]6[Cu]%18%193[Cu]3%202[Se]2[Cu]%21%224[Se]4[Cu]1%12([Se]%13[Cu]1%129[Se]([Cu]52%224)[Cu]8%12([Se]%161)[Se]%183)[Se]%14[Cu]12%10[Se]%21[Cu]%112([Se]1[Cu]7%15%176)[Se]%19%20.[Ba+2].[Rb+].[Ba+2].[Ba+2].[Ba+2].[Rb+].[Rb+].[Rb+].[Rb+].[Rb+]
• 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: 12.1735 ± 0.0002 Å
• b: 12.1735 ± 0.0002 Å
• c: 12.1735 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1804.04 ± 0.05 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 204
• Hermann-Mauguin space group symbol: I m -3
• Hall space group symbol: -I 2 2 3
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No