Information card for entry 4003330

Structure parameters

• Formula: B Ba Be2 F3 O3
• Calculated formula: B Ba Be2 F3 O3
• Title of publication: BaBe2BO3F3: A KBBF-Type Deep-Ultraviolet Nonlinear Optical Material with Reinforced [Be2BO3F2]∞Layers and Short Phase-Matching Wavelength
• Authors of publication: Guo, Shu; Jiang, Xingxing; Liu, Lijuan; Xia, Mingjun; Fang, Zhi; Wang, Xiaoyang; Lin, Zheshuai; Chen, Chuangtian
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 8871
• a: 7.6279 ± 0.0011 Å
• b: 7.6279 ± 0.0011 Å
• c: 13.99 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 705 ± 0.2 ų
• Cell temperature: 153.15 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No