Neutron Pair Distribution Function Study of FePO4 and LiFePO4
Journal article, 2019

Neutron powder diffraction studies of the compounds FePO4 and LiFePO4 are reported. Rietveld refinement of the diffraction data provides averaged structures for both materials that are in good agreement with the published structures. In addition, detailed investigations of the short-range ion-ion correlations within each compound have been performed using the reverse Monte Carlo (RMC) modeling of the total scattering (Bragg plus diffuse) data. Although the short-range structural information for LiFePO4 is consistent with the long-range (averaged) picture, a small, but statistically significant, proportion of the anions is displaced away from their ideal sites within the RMC configurations of FePO4. These anion displacements are discussed in terms of a small concentration of Li+/Fe2+ occupying the empty octahedral sites, probably arising from incomplete delithiation of the LiFePO4 and/or antisite (Li+-Fe2+) defects introduced during the delithiation process.

Author

Wojciech Andrzej Slawinski

STFC Rutherford Appleton Laboratory

Helen Y. Playford

STFC Rutherford Appleton Laboratory

Stephen Hull

STFC Rutherford Appleton Laboratory

Stefan Norberg

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Environmental Inorganic Chemistry

AstraZeneca

Sten Eriksson

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Environmental Inorganic Chemistry 2

Torbjorn Gustafsson

Uppsala University

Kristina Edstrom

Uppsala University

William R. Brant

Uppsala University

Chemistry of Materials

0897-4756 (ISSN) 1520-5002 (eISSN)

Vol. 31 14 5024-5034

Subject Categories

Inorganic Chemistry

Materials Chemistry

DOI

10.1021/acs.chemmater.9b00552

More information

Latest update

10/13/2020