Information card for entry 1556755

Structure parameters

• Formula: Cu1.89 Se
• Calculated formula: Cu1.889 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: 4.1019 ± 0.0016 Å
• b: 4.1019 ± 0.0016 Å
• c: 20.533 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 299.2 ± 0.2 ų
• Cell temperature: 99.99 ± 0.14 K
• Ambient diffraction temperature: 99.99 ± 0.14 K
• Number of distinct elements: 2
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No