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Structural study of the Li(0.5)Na(0.5)MnFe2(PO4)3 and Li(0.75)Na(0.25)MnFe2(PO4)3 alluaudite phases and their electrochemical properties as positive electrodes in lithium batteries.

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorTRAD, Khiem
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCARLIER-LARREGARAY, Dany
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCROGUENNEC, Laurence
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorWATTIAUX, Alain
hal.structure.identifierMatériaux Inorganiques
dc.contributor.authorBEN AMARA, Mongi
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDELMAS, Claude
dc.date.issued2010
dc.identifier.issn0020-1669
dc.description.abstractEnThe alluaudite lithiated phases Li(0.5)Na(0.5)MnFe(2)(PO(4))(3) and Li(0.75)Na(0.25)MnFe(2)(PO(4))(3) were prepared via a sol-gel synthesis, leading to powders with spongy characteristics. The Rietveld refinement of the X-ray and neutron diffraction data coupled with ab initio calculations allowed us for the first time to accurately localize the lithium ions in the alluaudite structure. Actually, the lithium ions are localized in the A(1) and A(1)' sites of the tunnel. Mössbauer measurements showed the presence of some Fe(2+) that decreased with increasing Li content. Neutron diffraction revealed the presence of a partial Mn/Fe exchange between the two transition metal sites that shows clearly that the oxidation state of the element is fixed by the type of occupied site. The electrochemical properties of the two phases were studied as positive electrodes in lithium batteries in the 4.5-1.5 V potential window, but they exhibit smaller electrochemical reversible capacity compared with the non-lithiated NaMnFe(2)(PO(4))(3). The possibility of Na(+)/Li(+) ion deintercalation from (Na,Li)MnFe(2)(PO(4))(3) was also investigated by DFT+U calculations.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.title.enStructural study of the Li(0.5)Na(0.5)MnFe2(PO4)3 and Li(0.75)Na(0.25)MnFe2(PO4)3 alluaudite phases and their electrochemical properties as positive electrodes in lithium batteries.
dc.typeArticle de revue
dc.identifier.doi10.1021/ic101130m
dc.subject.halChimie/Matériaux
bordeaux.journalInorganic Chemistry
bordeaux.page10378-10389
bordeaux.volume49
bordeaux.issue22
bordeaux.peerReviewedoui
hal.identifierhal-00547502
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00547502v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Inorganic%20Chemistry&rft.date=2010&rft.volume=49&rft.issue=22&rft.spage=10378-10389&rft.epage=10378-10389&rft.eissn=0020-1669&rft.issn=0020-1669&rft.au=TRAD,%20Khiem&CARLIER-LARREGARAY,%20Dany&CROGUENNEC,%20Laurence&WATTIAUX,%20Alain&BEN%20AMARA,%20Mongi&rft.genre=article


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