Information card for entry 4003232

Structure parameters

• Formula: C3 Ca2 F Na3 O9
• Calculated formula: C3 Ca2 F Na3 O9
• Title of publication: Molecular Engineering as an Approach To Design a New Beryllium-Free Fluoride Carbonate as a Deep-Ultraviolet Nonlinear Optical Material
• Authors of publication: Luo, Min; Song, Yunxia; Lin, Chensheng; Ye, Ning; Cheng, Wendan; Long, XiFa
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2301
• a: 8.0892 ± 0.0008 Å
• b: 15.9002 ± 0.0017 Å
• c: 3.5273 ± 0.0004 Å
• α: 90°
• β: 101.662 ± 0.01°
• γ: 90°
• Cell volume: 444.32 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No