Information card for entry 2105281

Structure parameters

• Formula: Ca5 Cl0.29 H0.71 O12.71 P3
• Calculated formula: Ca5 Cl0.286 H0.712 O12.716 P3
• Title of publication: Cl‒OH ion-exchanging process in chlorapatite (Ca~5~(PO~4~)~3~Cl~<i>x~</i>(OH)~1{-~<i>x</i>}) ‒ a deep insight
• Authors of publication: García-Tuñón, Esther; Dacuña, Bruno; Zaragoza, Guillermo; Franco, Jaime; Guitián, Francisco
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: 467 - 479
• a: 9.431 ± 0.005 Å
• b: 9.431 ± 0.005 Å
• c: 6.86 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 528.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No