Neutron Pair Distribution Function Study of FePO4 and LiFePO4
| Autor: | William R. Brant, Stefan T. Norberg, Stephen Hull, Wojciech A. Sławiński, Torbjörn Gustafsson, Helen Y. Playford, Kristina Edström, Sten Eriksson |
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| Rok vydání: | 2019 |
| Předmět: |
Diffraction
Materials science Rietveld refinement Scattering General Chemical Engineering Pair distribution function 02 engineering and technology General Chemistry Reverse Monte Carlo 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics 0104 chemical sciences Ion Octahedron Materials Chemistry Neutron 0210 nano-technology |
| Zdroj: | Chemistry of Materials. 31:5024-5034 |
| ISSN: | 1520-5002 0897-4756 |
| DOI: | 10.1021/acs.chemmater.9b00552 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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