Neutron Pair Distribution Function Study of FePO4 and LiFePO4
Artikel i vetenskaplig tidskrift, 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.

Författare

Wojciech Andrzej Slawinski

STFC Rutherford Appleton Lab

Helen Y. Playford

STFC Rutherford Appleton Lab

Stephen Hull

STFC Rutherford Appleton Lab

Stefan Norberg

AstraZeneca

Chalmers, Kemi och kemiteknik, Energi och material, Oorganisk miljökemi

Sten Eriksson

Chalmers, Kemi och kemiteknik, Energi och material, Oorganisk miljökemi 2

Torbjorn Gustafsson

Uppsala universitet

Kristina Edstrom

Uppsala universitet

William R. Brant

Uppsala universitet

Chemistry of Materials

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

Vol. 31 14 5024-5034

Ämneskategorier

Oorganisk kemi

Materialkemi

DOI

10.1021/acs.chemmater.9b00552

Mer information

Senast uppdaterat

2019-12-18