Information card for entry 1571161

Structure parameters

• Formula: Ba3 Br P5
• Calculated formula: Ba3 Br P4.9995
• Title of publication: Novel ternary Zintl phosphide halides Ba₃P₅X (X = Cl, Br) with 1D helical phosphorus chains: synthesis, crystal and electronic structure.
• Authors of publication: Ishtiyak, Mohd; Samarakoon, S M Gayomi K; Kandabadage Don, Thimira; Watts, Spencer R.; Baranets, Sviatoslav
• Journal of publication: Nanoscale
• Year of publication: 2024
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 7916 - 7925
• a: 15.045 ± 0.004 Å
• b: 15.045 ± 0.004 Å
• c: 7.537 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1477.5 ± 0.8 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 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: 0.0659
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No