Information card for entry 4000819

Structure parameters

• Formula: Hg3 Te4 Tl2
• Calculated formula: Hg3 Te4 Tl2
• Title of publication: Tl2Hg3Q4(Q = S, Se, and Te): High-Density, Wide-Band-Gap Semiconductors
• Authors of publication: Johnsen, Simon; Peter, Sebastian C.; Nguyen, Sandy L.; Song, Jung-Hwan; Jin, Hosub; Freeman, Arthur J.; Kanatzidis, Mercouri G.
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 19
• Pages of publication: 4375
• a: 12.648 ± 0.003 Å
• b: 7.3574 ± 0.0015 Å
• c: 13.701 ± 0.003 Å
• α: 90°
• β: 117.48 ± 0.03°
• γ: 90°
• Cell volume: 1131.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No