Information card for entry 7130869

Structure parameters

• Formula: B2 Be2 O6 Pb
• Calculated formula: B2 Be2 O6 Pb
• Title of publication: PbBe2B2O6: An Excellent Ultraviolet Nonlinear-Optical Crystal with Unprecedented π-π Interacting BeBO5 Group
• Authors of publication: Chen, Yi-Gang; Jiang, Xingxing; Yang, Yuanyu; Dai, Zhe; Lin, Zheshuai; Zhang, Xian-Ming
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.737 ± 0.002 Å
• b: 4.7501 ± 0.0011 Å
• c: 4.5368 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 231.39 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0173
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No