Crystal Structure of Na2V2(PO4)(3), an Intriguing Phase Spotted in the Na3V2(PO4)(3)-Na1V2(PO4)(3) System
| hal.structure.identifier | Laboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS] | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | PARK, Sunkyu | |
| hal.structure.identifier | Department of Materials Science and Engineering [Singapore] | |
| dc.contributor.author | WANG, Ziliang | |
| hal.structure.identifier | Department of Materials Science and Engineering [Singapore] | |
| dc.contributor.author | DENG, Zeyu | |
| hal.structure.identifier | Tiamat Energy | |
| dc.contributor.author | MOOG, Iona | |
| hal.structure.identifier | Deparment of Chemical and Biomolecular Engineering | |
| dc.contributor.author | CANEPA, Pieremanuele | |
| hal.structure.identifier | ALBA Synchrotron light source [Barcelone] | |
| dc.contributor.author | FAUTH, Francois | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| hal.structure.identifier | Advanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI] | |
| hal.structure.identifier | Réseau sur le stockage électrochimique de l'énergie [RS2E] | |
| dc.contributor.author | CARLIER, Dany | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| hal.structure.identifier | Advanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI] | |
| hal.structure.identifier | Réseau sur le stockage électrochimique de l'énergie [RS2E] | |
| dc.contributor.author | CROGUENNEC, Laurence | |
| hal.structure.identifier | Laboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS] | |
| dc.contributor.author | MASQUELIER, Christian | |
| hal.structure.identifier | Laboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS] | |
| hal.structure.identifier | Réseau sur le stockage électrochimique de l'énergie [RS2E] | |
| dc.contributor.author | CHOTARD, Jean-Noel | |
| dc.date.issued | 2022 | |
| dc.identifier.issn | 0897-4756 | |
| dc.description.abstractEn | The 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.sponsorship | Laboratory of excellency for electrochemical energy storage - ANR-10-LABX-0076 | |
| dc.description.sponsorship | Matériaux Nanostructurés pour Batteries Sodium Tout Solide | |
| dc.language.iso | en | |
| dc.publisher | American Chemical Society | |
| dc.title.en | Crystal Structure of Na2V2(PO4)(3), an Intriguing Phase Spotted in the Na3V2(PO4)(3)-Na1V2(PO4)(3) System | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1021/acs.chemmater.1c04033 | |
| dc.subject.hal | Chimie/Chimie inorganique | |
| dc.subject.hal | Chimie/Cristallographie | |
| bordeaux.journal | Chemistry of Materials | |
| bordeaux.page | 451-462 | |
| bordeaux.volume | 34 | |
| bordeaux.issue | 1 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-03634263 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-03634263v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemistry%20of%20Materials&rft.date=2022&rft.volume=34&rft.issue=1&rft.spage=451-462&rft.epage=451-462&rft.eissn=0897-4756&rft.issn=0897-4756&rft.au=PARK,%20Sunkyu&WANG,%20Ziliang&DENG,%20Zeyu&MOOG,%20Iona&CANEPA,%20Pieremanuele&rft.genre=article |
Files in this item
| Files | Size | Format | View |
|---|---|---|---|
|
There are no files associated with this item. |
|||