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Crystal Structure of Na2V2(PO4)(3), an Intriguing Phase Spotted in the Na3V2(PO4)(3)-Na1V2(PO4)(3) System

hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 [LRCS]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorPARK, Sunkyu
hal.structure.identifierDepartment of Materials Science and Engineering [Singapore]
dc.contributor.authorWANG, Ziliang
hal.structure.identifierDepartment of Materials Science and Engineering [Singapore]
dc.contributor.authorDENG, Zeyu
hal.structure.identifierTiamat Energy
dc.contributor.authorMOOG, Iona
hal.structure.identifierDeparment of Chemical and Biomolecular Engineering
dc.contributor.authorCANEPA, Pieremanuele
hal.structure.identifierALBA Synchrotron light source [Barcelone]
dc.contributor.authorFAUTH, Francois
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifierAdvanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
dc.contributor.authorCARLIER, Dany
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifierAdvanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
dc.contributor.authorCROGUENNEC, Laurence
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 [LRCS]
dc.contributor.authorMASQUELIER, Christian
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 [LRCS]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
dc.contributor.authorCHOTARD, Jean-Noel
dc.date.issued2022
dc.identifier.issn0897-4756
dc.description.abstractEnThe Na superionic conductor (NASICON) Na3V2(PO4)(3) is an important positive electrode material for Na-ion batteries. Here, we investigate the mechanisms of phase transition in NaxV2(PO4)(3) (1 <= x <= 4) upon nonequilibrium battery cycling. Unlike the widely believed two-phase reaction in a Na3V2(PO4)(3)-Na1V2(PO4)(3) system, we determine, for the first time, the structure of a recently reported intermediate Na2V2(PO4)(3) phase using operando synchrotron X-ray diffraction. Density functional theory calculations further support the existence of the Na2V2(PO4)(3) phase. We propose two possible crystal structures of Na2V2(PO4)(3) analyzed by Rietveld refinement. The two structure models with the space groups P2(1)/c or P2/c for the new intermediate Na2V2(PO4)(3) phase show similar unit cell parameters but different atomic arrangements, including vanadium charge ordering. As the appearance of the intermediate Na2V2(PO4)(3) phase is accompanied by symmetry reduction, Na(1) and Na(2) sites split into several positions in Na2V2(PO4)(3), in which one of the splitting Na(2) position is found to be a vacancy, whereas the Na(1) positions are almost fully filled. The intermediate Na2V2(PO4)(3) phase reduces the lattice mismatch between Na3V2(PO4)(3) and Na1V2(PO4)(3) phases, facilitating a fast phase transition. This work paves the way for a better understanding of great rate capabilities of Na3V2(PO4)(3).
dc.description.sponsorshipLaboratory of excellency for electrochemical energy storage - ANR-10-LABX-0076
dc.description.sponsorshipMatériaux Nanostructurés pour Batteries Sodium Tout Solide - ANR-19-CE08-0026
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.title.enCrystal Structure of Na2V2(PO4)(3), an Intriguing Phase Spotted in the Na3V2(PO4)(3)-Na1V2(PO4)(3) System
dc.typeArticle de revue
dc.identifier.doi10.1021/acs.chemmater.1c04033
dc.subject.halChimie/Chimie inorganique
dc.subject.halChimie/Cristallographie
bordeaux.journalChemistry of Materials
bordeaux.page451-462
bordeaux.volume34
bordeaux.issue1
bordeaux.peerReviewedoui
hal.identifierhal-03634263
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03634263v1
bordeaux.COinSctx_ver=Z39.88-2004&amp;rft_val_fmt=info:ofi/fmt:kev:mtx:journal&amp;rft.jtitle=Chemistry%20of%20Materials&amp;rft.date=2022&amp;rft.volume=34&amp;rft.issue=1&amp;rft.spage=451-462&amp;rft.epage=451-462&amp;rft.eissn=0897-4756&amp;rft.issn=0897-4756&amp;rft.au=PARK,%20Sunkyu&amp;WANG,%20Ziliang&amp;DENG,%20Zeyu&amp;MOOG,%20Iona&amp;CANEPA,%20Pieremanuele&amp;rft.genre=article


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