The structure of tavorite LiFePO(4)(OH) from diffraction and GGA + U studies and its preliminary electrochemical characterization.
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MARX, Nicolas | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | CROGUENNEC, Laurence | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | CARLIER-LARREGARAY, Dany | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | WATTIAUX, Alain | |
| hal.structure.identifier | Laboratoire d'Innovation pour les Technologies des Energies Nouvelles et les nanomatériaux [LITEN] | |
| dc.contributor.author | LE CRAS, Frédéric | |
| hal.structure.identifier | Institut Laue-Langevin [ILL] | |
| dc.contributor.author | SUARD, Emmanuelle | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | DELMAS, Claude | |
| dc.date.issued | 2010 | |
| dc.identifier.issn | 1477-9226 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | Royal Society of Chemistry | |
| dc.title.en | The structure of tavorite LiFePO(4)(OH) from diffraction and GGA + U studies and its preliminary electrochemical characterization. | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1039/b922640k | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Dalton Transactions | |
| bordeaux.page | 5108-5116 | |
| bordeaux.volume | 39 | |
| bordeaux.issue | 21 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00486646 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00486646v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Dalton%20Transactions&rft.date=2010&rft.volume=39&rft.issue=21&rft.spage=5108-5116&rft.epage=5108-5116&rft.eissn=1477-9226&rft.issn=1477-9226&rft.au=MARX,%20Nicolas&CROGUENNEC,%20Laurence&CARLIER-LARREGARAY,%20Dany&WATTIAUX,%20Alain&LE%20CRAS,%20Fr%C3%A9d%C3%A9ric&rft.genre=article |
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