Information card for entry 7709473

Structure parameters

• Formula: Ba2 P2 S6
• Calculated formula: Ba2 P2 S6
• Title of publication: A2P2S6 (A=Ba, Pb): A Good Platform to Study Polymorph Effect and Lone Pairs Effect to Form Acentric Structure
• Authors of publication: Ji, Bingheng; Sarkar, Arka; Wu, Kui; Swindle, Andrew; Wang, Jian
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 6.7411 ± 0.0002 Å
• b: 7.5818 ± 0.0002 Å
• c: 9.987 ± 0.0003 Å
• α: 90°
• β: 91.2005 ± 0.0012°
• γ: 90°
• Cell volume: 510.32 ± 0.03 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.411
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No