Information card for entry 1564889

Structure parameters

• Chemical name: Marcasite
• 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: 4.4474 ± 0.0004 Å
• b: 5.4287 ± 0.0004 Å
• c: 3.3852 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 81.731 ± 0.012 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 2
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No