Information card for entry 2300449

Structure parameters

• Chemical name: calcium fluoride
• Mineral name: fluorite
• Formula: Ca F2
• Calculated formula: Ca F2
• SMILES: [Ca+2].[F-].[F-]
• Title of publication: Simultaneous determination of several crystal structures from powder mixtures: the combination of powder X-ray diffraction, band-target entropy minimization and Rietveld methods
• Authors of publication: Schreyer, Martin; Guo, Liangfeng; Thirunahari, Satyanarayana; Gao, Feng; Garland, Marc
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2014
• Journal volume: 47
• Journal issue: 2
• Pages of publication: 659 - 667
• a: 5.463209 ± 0.000047 Å
• b: 5.463209 ± 0.000047 Å
• c: 5.463209 ± 0.000047 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 163.059 ± 0.002 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 2
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor R(I) for significantly intense reflections: 0.015
• Goodness-of-fit parameter for all reflections: 0.66
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes