Information card for entry 4000836

Structure parameters

• Formula: B2 Be2 Ca F K O6
• Calculated formula: B2 Be2 Ca F K O6
• SMILES: B([O-])([O-])[O-].[K+].[F-].[Be+2].[Be+2].[Ca+2].B([O-])([O-])[O-]
• Title of publication: Molecular Engineering Design to Resolve the Layering Habit and Polymorphism Problems in Deep UV NLO Crystals: New Structures in MM′Be2B2O6F (M═Na, M′═Ca; M═ K, M′═Ca, Sr)
• Authors of publication: Huang, Hongwei; Yao, Jiyong; Lin, Zheshuai; Wang, Xiaoyang; He, Ran; Yao, Wenjiao; Zhai, Naixia; Chen, Chuangtian
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 24
• Pages of publication: 5457
• a: 4.7054 ± 0.0016 Å
• b: 4.7054 ± 0.0016 Å
• c: 14.554 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 279.07 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No