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Rietveld refinement of whitlockite-related K(0.8)Ca(9.8)Fe(0.2)(PO(4))(7).


ABSTRACT: The title compound, K(0.8)Ca(9.8)Fe(0.2)(PO(4))(7) (potassium deca-calcium iron hepta-phosphate), belongs to the whitlockite family. The structure is built up from several types of metal-oxygen polyhedra: two [CaO(8)], one [CaO(7)] and one [(Ca/Fe)O(6)] polyhedron with a mixed Ca/Fe occupancy in a 0.8:0.2 ratio, as well as three tetra-hedral [PO(4)] units. Of the 18 sites in the asymmetric unit, the site with the mixed Ca/Fe occupation, the K site, one P and one O site are on special positions 6a with 3 symmetry, whereas all other sites are on general positions 18b. The linkage of metal-oxygen polyhedra and [PO(4)] tetra-hedra via edges and corners results in formation of a three-dimensional framework with composition [Ca(9.8)Fe(0.2)(PO(4))(7)](0.8-). The remaining K atoms (site-occupation factor = 0.8) are located in large closed cavities and are nine-coordinated by oxygen.

SUBMITTER: Zatovsky IV 

PROVIDER: S-EPMC2979107 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

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Rietveld refinement of whitlockite-related K(0.8)Ca(9.8)Fe(0.2)(PO(4))(7).

Zatovsky Igor V IV   Ogorodnyk Ivan V IV   Strutynska Nataliya Yu NY   Slobodyanik Nikolay S NS   Sharkina Nataliya O NO  

Acta crystallographica. Section E, Structure reports online 20100424 Pt 5


The title compound, K(0.8)Ca(9.8)Fe(0.2)(PO(4))(7) (potassium deca-calcium iron hepta-phosphate), belongs to the whitlockite family. The structure is built up from several types of metal-oxygen polyhedra: two [CaO(8)], one [CaO(7)] and one [(Ca/Fe)O(6)] polyhedron with a mixed Ca/Fe occupancy in a 0.8:0.2 ratio, as well as three tetra-hedral [PO(4)] units. Of the 18 sites in the asymmetric unit, the site with the mixed Ca/Fe occupation, the K site, one P and one O site are on special positions 6  ...[more]

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