Information card for entry 1556752

Structure parameters

• Formula: Cu1.95 Se
• Calculated formula: Cu1.948 Se
• Title of publication: Crystal structure across the β to α phase transition in thermoelectric Cu_2-<i>x</i> Se.
• Authors of publication: Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.
• Journal of publication: IUCrJ
• Year of publication: 2017
• Journal volume: 4
• Journal issue: Pt 4
• Pages of publication: 476 - 485
• a: 5.8449 ± 0.0002 Å
• b: 5.8449 ± 0.0002 Å
• c: 5.8449 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 199.678 ± 0.012 ų
• Cell temperature: 379.99 ± 0.13 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.354
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No