Information card for entry 4107203

Structure parameters

• Formula: C3 Ba4 Cs3 F5 O9
• Calculated formula: C3 Ba4 Cs3 F5 O9
• SMILES: [F-].[Ba+2].[F-].[Ba+2].[F-].[Ba+2].[F-].[F-].O=C([O-])[O-].[Ba+2].[Cs+].C(=O)([O-])[O-].C(=O)([O-])[O-].[Cs+].[Cs+]
• Title of publication: Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials
• Authors of publication: Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20001 - 20007
• a: 11.5158 ± 0.0009 Å
• b: 11.5158 ± 0.0009 Å
• c: 7.6132 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 874.35 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 186
• Hermann-Mauguin space group symbol: P 63 m c
• Hall space group symbol: P 6c -2c
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No