Information card for entry 1572602

Structure parameters

• Common name: Cs2InP2S7
• Formula: Ba0 Cl0 Cs4 In2 P4 S14
• Calculated formula: Cs4 In2 P4 S14
• SMILES: [In]123SP4(=S)[S]1[In]15(S4)([S]2P(=S)(S3)S1)SP1(=S)P(=S)(S5)S[In]234(S1)SP1(=S)[S]4[In]45(S1)([S]2P(=S)(S3)S4)SP([S-])(=S)P(=S)(S5)[S-].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
• Title of publication: Reconstructing nearly isotropic microstructures to construct a one-dimensional framework causing record birefringence in thiophosphates.
• Authors of publication: Jiang, Lin-Tao; Jiang, Xiao-Ming; Fan, Yu-Hang; Liu, Bin-Wen; Guo, Guo-Cong
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 41
• Pages of publication: 17114 - 17119
• a: 10.9132 ± 0.0005 Å
• b: 13.1589 ± 0.0004 Å
• c: 10.964 ± 0.0005 Å
• α: 90°
• β: 119.511 ± 0.006°
• γ: 90°
• Cell volume: 1370.22 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No