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Neutron Pair Distribution Function Study of FePO4 and LiFePO4
STFC Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England;Chalmers Univ Technol, Dept Chem & Chem Engn, SE-41296 Gothenburg, Sweden;Univ Warsaw, Fac Chem, Pasteura 1, PL-02093 Warsaw, Poland.
STFC Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England.
STFC Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England.
Chalmers Univ Technol, Dept Chem & Chem Engn, SE-41296 Gothenburg, Sweden;AstraZeneca, Pharmaceut Technol & Dev, Pepparedsleden 1, S-43183 Molndal, Sweden.
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2019 (English)In: Chemistry of Materials, ISSN 0897-4756, E-ISSN 1520-5002, Vol. 31, no 14, p. 5024-5034Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 31, no 14, p. 5024-5034
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Materials Chemistry
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URN: urn:nbn:se:uu:diva-391371DOI: 10.1021/acs.chemmater.9b00552ISI: 000477093000007OAI: oai:DiVA.org:uu-391371DiVA, id: diva2:1348234
Funder
Swedish Research Council, VR-2012-5240Available from: 2019-09-03 Created: 2019-09-03 Last updated: 2019-09-03Bibliographically approved

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Gustafsson, TorbjörnEdström, KristinaBrant, William R.

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