Information card for entry 4307995

Structure parameters

• Formula: Bi3 P4 S16 Tl3
• Calculated formula: Bi3 P4 S16 Tl3
• Title of publication: Wide Compositional and Structural Diversity in the System Tl/Bi/P/Q (Q = S, Se) and Observation of Vicinal P-Tl J Coupling in the Solid State
• Authors of publication: Matthew A. Gave; Christos D. Malliakas; David P. Weliky; Mercouri G. Kanatzidis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3632 - 3644
• a: 20.8189 ± 0.0007 Å
• b: 13.2281 ± 0.0003 Å
• c: 22.2029 ± 0.0007 Å
• α: 90°
• β: 117.896 ± 0.002°
• γ: 90°
• Cell volume: 5404 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No