Information card for entry 1566036

Structure parameters

• Formula: Ca3 Cs2 O16 S4
• Calculated formula: Ca3 Cs2 O16 S4
• SMILES: [O-]S(=O)(=O)[O-].[Ca+2].[Cs+].[O-]S(=O)(=O)[O-].[Ca+2].[Ca+2].[O-]S(=O)(=O)[O-].[Cs+].O=S(=O)([O-])[O-]
• Title of publication: Crystal Structure and Theoretical Analysis of Cs2Ca3(SO4)4
• Authors of publication: Fang, Penglin; Tang, Wenyue; Shen, Yaoguo; Hong, Jinquan; Li, Yongming; Jia, Junrong
• Journal of publication: Crystals
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 126
• a: 9.9153 ± 0.0008 Å
• b: 9.376 ± 0.0006 Å
• c: 9.8044 ± 0.0009 Å
• α: 90°
• β: 118.365 ± 0.003°
• γ: 90°
• Cell volume: 802.04 ± 0.11 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No