Information card for entry 7214638

Structure parameters

• Formula: B Be2 F2 K O3
• Calculated formula: B Be2 F2 K O3
• Title of publication: X-ray and neutron diffraction studies of flux and hydrothermally grown nonlinear optical material KBe2BO3F2
• Authors of publication: Sang, Yuanhua; Yu, Dehong; Avdeev, Maxim; Piltz, Ross; Sharma, Neeraj; Ye, Ning; Liu, Hong; Wang, Jiyang
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 6079
• a: 4.4201 ± 0.0004 Å
• b: 4.4201 ± 0.0002 Å
• c: 37.487 ± 0.003 Å
• α: 90 ± 0.005°
• β: 90 ± 0.006°
• γ: 120 ± 0.007°
• Cell volume: 634.27 ± 0.09 ų
• Cell temperature: 291.4 K
• Ambient diffraction temperature: 291.4 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for significantly intense reflections: 2.5
• Goodness-of-fit parameter for all reflections included in the refinement: 2.39
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No