Information card for entry 7700358

Structure parameters

• Formula: Fe S2
• Calculated formula: Fe S2
• Title of publication: Structural stability and thermoelectric performance of high quality synthetic and natural pyrites (FeS₂).
• Authors of publication: Zuñiga-Puelles, E; Cardoso-Gil, R; Bobnar, M.; Veremchuk, I.; Himcinschi, C.; Hennig, C.; Kortus, J.; Heide, G.; Gumeniuk, R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 28
• Pages of publication: 10703 - 10713
• a: 5.4178 ± 0.0002 Å
• b: 5.4178 ± 0.0002 Å
• c: 5.4178 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 159.026 ± 0.01 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.015
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for all reflections: 0.015
• Weighted residual factors for all reflections included in the refinement: 0.0176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No