Information card for entry 7063488

Structure parameters

• Formula: Ba4 Cu Fe S6
• Calculated formula: Ba4 Cu Fe S6
• Title of publication: Ba4FeCuS6: a new mixed metal sulfide with a pseudo-zero-dimensional structure containing rare CuS3 units
• Authors of publication: Rout, Sambit S. S.; Panigrahi, Gopabandhu; Yadav, Sweta; Ramanujachary, K. V.; Prakash, Jai
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 8.6875 ± 0.0005 Å
• b: 11.9709 ± 0.0006 Å
• c: 13.0563 ± 0.0008 Å
• α: 90°
• β: 108.676 ± 0.002°
• γ: 90°
• Cell volume: 1286.32 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No