Information card for entry 4127109

Structure parameters

• Common name: Copper Iodide Selenium
• Formula: Cu2 I2 Se6
• Calculated formula: Cu2 I2 Se6
• Title of publication: Cu2I2Se6: A Metal-Inorganic-Framework Wide-bandgap Semiconductor for Photon Detection at Room Temperature.
• Authors of publication: Lin, Wenwen; Stoumpos, Constantinos C.; Kontsevoi, Oleg Y.; Liu, Zhifu; He, Yihui; Das, Sanjib; Xu, Yadong; McCall, Kyle M.; Wessels, Bruce W.; Kanatzidis, Mercouri G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 14.0392 ± 0.0009 Å
• b: 14.0392 ± 0.0009 Å
• c: 14.1531 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2415.8 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• 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: 0.0263
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for significantly intense reflections: 1.8
• Goodness-of-fit parameter for all reflections included in the refinement: 1.78
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No