Information card for entry 1515541

Structure parameters

• Formula: Fe15.631 K8.622 Se20
• Calculated formula: Fe15.6312 K8.622 Se20
• Title of publication: Cation vacancy order in the K0.8+xFe1.6−ySe2 system: Five-fold cell expansion accommodates 20% tetrahedral vacancies
• Authors of publication: Bacsa, J.; Ganin, A. Y.; Takabayashi, Y.; Christensen, K. E.; Prassides, K.; Rosseinsky, M. J.; Claridge, J. B.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 1054
• a: 8.7653 ± 0.0002 Å
• b: 8.7653 ± 0.0002 Å
• c: 13.8811 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1066.49 ± 0.05 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.1508
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for significantly intense reflections: 1.69
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No