Information card for entry 2228872

Structure parameters

• Chemical name: caesium niobium phosphorus hexasulfide
• Formula: Cs0.49 Nb P S6
• Calculated formula: Cs0.487 Nb P S6
• Title of publication: Cs~0.49~NbPS~6~
• Authors of publication: Lee, Eunsil; Lee, Yonghee; Yun, Hoseop
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: i4
• a: 15.9477 ± 0.0003 Å
• b: 15.9477 ± 0.0003 Å
• c: 13.2461 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3368.87 ± 0.12 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 4
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes