Information card for entry 4125879

Structure parameters

• Formula: C H5.15 Br0.45 I2.55 N1.85 Pb
• Calculated formula: C Br0.4503 I2.5503 N1.875 Pb
• Title of publication: Understanding the Cubic Phase Stabilization and Crystallization Kinetics in Mixed Cations and Halides Perovskite Single Crystals.
• Authors of publication: Xie, Li-Qiang; Chen, Liang; Nan, Zi-Ang; Lin, Hai-Xin; Wang, Tan; Zhan, Dong-Ping; Yan, Jia-Wei; Mao, Bing-Wei; Tian, Zhong-Qun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 9
• Pages of publication: 3320 - 3323
• a: 6.2242 ± 0.0006 Å
• b: 6.2242 ± 0.0006 Å
• c: 6.2242 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 241.13 ± 0.04 ų
• Cell temperature: 170 ± 6 K
• Ambient diffraction temperature: 170 ± 6 K
• Number of distinct elements: 6
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No