Information card for entry 2019549

Structure parameters

• Chemical name: Pentathallium dimercury pentabromide tetraiodide
• Formula: Br5 Hg2 I4 Tl5
• Calculated formula: Br5 Hg2 I4 Tl5
• SMILES: [Tl+].[Tl+].[Tl+].[Tl+].[Tl+].[Hg](I)(I)([Br-])[Br-].[Hg](I)(I)([Br-])[Br-].[Br-]
• Title of publication: A new semiconducting quaternary mixed halogenide: pentathallium dimercury pentabromide tetraiodide, Tl~5~Hg~2~Br~5~I~4~
• Authors of publication: Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Szyrej, Malgorzata; Levkovets, Sergii; Parasyuk, Oleh
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• a: 8.5611 ± 0.0006 Å
• b: 8.5611 ± 0.0006 Å
• c: 30.227 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2215.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 140
• Hermann-Mauguin space group symbol: I 4/m c m
• Hall space group symbol: -I 4 2c
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes