Information card for entry 7700681

Structure parameters

• Formula: Al Ba3 Br S4
• Calculated formula: Al Ba3 Br S4
• Title of publication: Structural modulation induced by M^IIIA metals in Ba₃MQ₄X (M = Al, Ga, In; Q = S, Se; X = Cl, Br): an experimental and computational analysis.
• Authors of publication: Tudi, Abudukadi; Han, Shujuan; Abudurusuli, Ailijiang; Yu, Haohai; Yang, Zhihua; Pan, Shilie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 33
• Pages of publication: 12713 - 12719
• a: 12.3743 ± 0.0015 Å
• b: 9.5728 ± 0.0012 Å
• c: 8.4609 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1002.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0339
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No