Information card for entry 1564890

Structure parameters

• Chemical name: Pyrite
• Formula: Fe S2
• Calculated formula: Fe S2
• Title of publication: Synthetic control over polymorph formation in the d-band semiconductor system FeS2
• Authors of publication: Ma, KeYuan; Lefèvre, Robin; Li, Qingtian; Lago, Jorge; Blacque, Olivier; Yang, Wanli; von Rohr, Fabian O.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 5.41027 ± 0.00015 Å
• b: 5.41027 ± 0.00015 Å
• c: 5.41027 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 158.364 ± 0.008 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 2
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0183
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No