The structure of tavorite LiFePO(4)(OH) from diffraction and GGA + U studies and its preliminary electrochemical characterization.
LE CRAS, Frédéric
Laboratoire d'Innovation pour les Technologies des Energies Nouvelles et les nanomatériaux [LITEN]
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Laboratoire d'Innovation pour les Technologies des Energies Nouvelles et les nanomatériaux [LITEN]
Language
en
Article de revue
This item was published in
Dalton Transactions. 2010, vol. 39, n° 21, p. 5108-5116
Royal Society of Chemistry
English Abstract
Pure tavorite LiFePO(4)(OH) was synthesized through a hydrothermal route. A fine structural analysis was done by X-ray and neutron diffraction techniques. The structure consists of a three-dimensional network with iron(iii) ...Read more >
Pure tavorite LiFePO(4)(OH) was synthesized through a hydrothermal route. A fine structural analysis was done by X-ray and neutron diffraction techniques. The structure consists of a three-dimensional network with iron(iii) octahedra (FeO(6)) sharing corners, forming chains that run along the b direction. These chains are interconnected by PO(4) tetrahedra, such as the resulting framework encloses tunnels of two different sizes running along the a and c axis. The lithium and hydrogen atoms were precisely localized in these tunnels. Theoretical (GGA + U) calculations performed for LiFePO(4)X materials (X = OH, F) confirmed our results and revealed that a unique lithium position is expected in LiFePO(4)(OH), as experimentally observed. For the first time, lithium intercalation was shown to occur in LiFePO(4)(OH) through the reduction of Fe(3+) to Fe(2+) at an average voltage of approximately 2.3 V (vs. Li(+)/Li) with a good cyclability.Read less <
Origin
Hal imported