Information card for entry 1572606

Structure parameters

• Formula: C20 Br5 N2 Pb1.5
• Calculated formula: C20 Br5 N2 Pb1.5
• Title of publication: H/F Substitution Strategy Can Achieve Large Spontaneous Polarization in 1D Hybrid Perovskite Ferroelectric
• Authors of publication: Liu, Jiu-Yang; Lun, Meng-Meng; Wang, Zhi-Jie; Li, Jun-Yi; Ding, Kun; Fu, Da-Wei; Lu, Hai-Feng; Zhang, Yi
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 23.11 ± 0.003 Å
• b: 9.609 ± 0.0013 Å
• c: 26.851 ± 0.004 Å
• α: 90°
• β: 106.99 ± 0.014°
• γ: 90°
• Cell volume: 5702.4 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1246
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No