Information card for entry 1556747

Structure parameters

• Formula: Cu1.95 Se
• Calculated formula: Cu1.946 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: 4.0922 ± 0.001 Å
• b: 4.0922 ± 0.001 Å
• c: 20.459 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 296.71 ± 0.17 ų
• Cell temperature: 99.98 ± 0.12 K
• Ambient diffraction temperature: 99.98 ± 0.12 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: 0.0631
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No