Information card for entry 1574801

Structure parameters

• Formula: B Ba S4 Sb
• Calculated formula: B Ba S4 Sb
• SMILES: [Sb]([S-])SB([S-])S[Sb]([S-])SB([S-])[S-].[Ba+2].[Ba+2]
• Title of publication: BaSbBS₄: a record-high-performance birefringent crystal identified by a target-driven closed-loop strategy.
• Authors of publication: Zhang, Ming-Zhi; Zhao, Yue; Hu, Chun-Li; Mao, Jiang-Gao
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 27
• Pages of publication: 12577 - 12586
• a: 9.6601 ± 0.0012 Å
• b: 6.2154 ± 0.0007 Å
• c: 11.633 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 698.46 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No