Information card for entry 7228848

Structure parameters

• Formula: As Ba Cs S4
• Calculated formula: As Ba Cs S4
• SMILES: [S-][As](=S)([S-])[S-].[Ba+2].[Cs+]
• Title of publication: Wide band gap design of new chalcogenide compounds: KSrPS4 and CsBaAsS4
• Authors of publication: Jiang, Jianqiao; Mei, Dajiang; Gong, Pifu; Lin, Zheshuai; Zhong, Junbo; Wu, Yuandong
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 60
• Pages of publication: 38044
• a: 11.9066 ± 0.0006 Å
• b: 6.9184 ± 0.0005 Å
• c: 10.0338 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 826.53 ± 0.08 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0322
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0775
• 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