Information card for entry 2109071

Structure parameters

• Formula: Ca4.78 Cl0.78 Na0.22 O12 P3
• Calculated formula: Ca4.78 Cl0.78 Na0.22 O12 P3
• Title of publication: Structures of Ca~5~(VO~4~)~3~Cl and Ca~4.78(1)~Na~0.22~(PO~4~)~3~Cl~0.78~: positions of channel anions and repulsion on the anion in apatite-type compounds
• Authors of publication: Matsuura, Mimiko; Okudera, Hiroki
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• a: 9.5773 ± 0.0005 Å
• b: 9.5773 ± 0.0005 Å
• c: 6.8033 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 540.43 ± 0.06 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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 significantly intense reflections: 0.0269
• Weighted residual factors for all reflections included in the refinement: 0.0286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8593
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes