Information card for entry 4000974

Structure parameters

• Formula: Fe3 N1.2
• Calculated formula: Fe3 N1.198
• SMILES: [N].[Fe].[Fe].[Fe]
• Title of publication: High-Pressure, High-Temperature Single-Crystal Growth, Ab initio Electronic Structure Calculations, and Equation of State of ε-Fe3N1+x
• Authors of publication: Niewa, Rainer; Rau, Dieter; Wosylus, Aron; Meier, Katrin; Hanfland, Michael; Wessel, Michael; Dronskowski, Richard; Dzivenko, Dmytro A.; Riedel, Ralf; Schwarz, Ulrich
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 2
• Pages of publication: 392
• a: 4.7241 ± 0.0002 Å
• b: 4.7241 ± 0.0002 Å
• c: 4.3862 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 84.773 ± 0.006 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 182
• Hermann-Mauguin space group symbol: P 63 2 2
• Hall space group symbol: P 6c 2c
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections included in the refinement: 0.0377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No