Information card for entry 7719294

Structure parameters

• Formula: Ba Cl Cs2 S4 Ta
• Calculated formula: Ba1.00003 Cl Cs1.99998 S4 Ta
• Title of publication: Mixed-anion chalcogenide-halide semiconductors A₂BaTaS₄Cl (A = K, Rb, Cs) and K₂BaNbS₄Cl.
• Authors of publication: Ie, Thomas S.; Nathan, Siddhartha S.; Rondinelli, James M.; Kanatzidis, Mercouri G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 36
• Pages of publication: 13588 - 13597
• a: 12.7216 ± 0.0002 Å
• b: 25.4311 ± 0.0004 Å
• c: 14.1934 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4591.91 ± 0.14 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 5
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No