Information card for entry 1577250

Structure parameters

• Formula: Ba3 P20 S Si12 Sr4
• Calculated formula: Ba2.9998 P20 S Si12 Sr4.0002
• Title of publication: A[A6Ch][Si12P20] (A = Sr, Ba; Ch = S, Se, Te): Achieving Wide Band Gap of Pnictides by Constructing [A6Ch] octahedral ionic units
• Authors of publication: Jiang, Huikang; Ye, Ning; Peng, Guang; Chen, Jindong
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 15.5666 ± 0.0006 Å
• b: 15.5666 ± 0.0006 Å
• c: 15.5666 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3772.1 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 216
• Hermann-Mauguin space group symbol: F -4 3 m
• Hall space group symbol: F -4 2 3
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No