Information card for entry 4342464

Structure parameters

• Formula: Ba4 Se6 U
• Calculated formula: Ba4 Se6 U
• SMILES: [U]([Se-])([Se-])([Se-])([Se-])([Se-])[Se-].[Ba+2].[Ba+2].[Ba+2].[Ba+2]
• Title of publication: Positional Flexibility: Syntheses and Characterization of Six Uranium Chalcogenides Related to the 2H Hexagonal Perovskite Family.
• Authors of publication: Mesbah, Adel; Prakash, Jai; Beard, Jessica C.; Pozzi, Eric A.; Tarasenko, Mariya S.; Lebègue, Sébastien; Malliakas, Christos D.; Van Duyne, Richard P.; Ibers, James A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2851 - 2857
• a: 12.5997 ± 0.0002 Å
• b: 12.5997 ± 0.0002 Å
• c: 15.6063 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2145.61 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0168
• Residual factor for significantly intense reflections: 0.0143
• Weighted residual factors for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections included in the refinement: 0.0306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No