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Rietveld refinement of whitlockite-related K0.8Ca9.8Fe0.2(PO4)7

Igor V. Zatovsky, Ivan V. Ogorodnyk

2010enwhitlockiteRietveldrefinementphosphatephosphatescrystal structureRietveld refinementcalcium compoundsiron compounds

Abstract

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This study explores the structural characteristics of K0.8Ca9.8Fe0.2(PO4)7, a member of the whitlockite family, utilizing Rietveld refinement from powder X-ray diffraction data. The primary objective was to elucidate the crystal structure and the spatial arrangement of metal-oxygen polyhedra and phosphate units within this compound. The methodology employed involved careful data collection at a temperature of 293 K using a Shimadzu LabX XRD-6000 diffractometer, followed by the use of Rietveld analysis to refine the crystal structure. The results reveal that the structure is constructed from various metal-oxygen polyhedra, specifically [CaO8], [CaO7], and [(Ca/Fe)O6], and incorporates three tetrahedral [PO4] units. The mixed occupancy of Ca and Fe reflects a compositional ratio of 0.8:0.2. Notably, the findings indicate that the K atoms are situated in large closed cavities, showcasing a coordination number of nine with oxygen. This work contributes valuable insights into the three-dimensional framework of K0.8Ca9.8Fe0.2(PO4)7, enhancing the understanding of its structural and compositional properties.

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Cite This Work

@article{221d4cda-a84e-4c7a-ae57-f212d27d7be8,
  title={Rietveld refinement of whitlockite-related K0.8Ca9.8Fe0.2(PO4)7},
  author={Igor V. Zatovsky and Ivan V. Ogorodnyk},
  year={2010},
  language={en}
}
TY  - JOUR
TI  - Rietveld refinement of whitlockite-related K0.8Ca9.8Fe0.2(PO4)7
AU  - Igor V. Zatovsky
AU  - Ivan V. Ogorodnyk
PY  - 2010
LA  - en
ER  -

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