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Impact of anion vacancies on the local and electronic structures of iron-based oxyfluoride electrodes

hal.structure.identifierPHysicochimie des Electrolytes et Nanosystèmes InterfaciauX [PHENIX]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
dc.contributor.authorBURBANO, Mario
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDUTTINE, Mathieu
hal.structure.identifierUniversity of Bath [Bath]
hal.structure.identifierThe Faraday Institution
dc.contributor.authorMORGAN, Benjamin
hal.structure.identifierX-ray Science Division [XSD]
dc.contributor.authorBORKIEWICZ, Olaf
hal.structure.identifierX-ray Science Division [XSD]
dc.contributor.authorCHAPMAN, Karena
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorWATTIAUX, Alain
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDEMOURGUES, Alain
hal.structure.identifierPHysicochimie des Electrolytes et Nanosystèmes InterfaciauX [PHENIX]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
dc.contributor.authorGROULT, Henri
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
hal.structure.identifierPHysicochimie des Electrolytes et Nanosystèmes InterfaciauX [PHENIX]
dc.contributor.authorSALANNE, Mathieu
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
hal.structure.identifierPHysicochimie des Electrolytes et Nanosystèmes InterfaciauX [PHENIX]
dc.contributor.authorDAMBOURNET, Damien
dc.date.issued2018-12-18
dc.identifier.issn1948-7185
dc.description.abstractEnThe properties of crystalline solids can be significantly modified by deliberately introducing point defects. Understanding these effects, however, requires understanding the changes in geometry and electronic structure of the host material. Here we report the effect of forming anion vacancies, via dehydroxylation, in a hexagonal tungsten–bronze-structured iron oxyfluoride, which has potential use as a lithium-ion battery cathode. Our combined pair distribution function and density functional theory analysis indicates that oxygen vacancy formation is accompanied by spontaneous rearrangement of fluorine anions and vacancies, producing dual pyramidal (FeF4)–O–(FeF4) structural units containing 5-fold-coordinated Fe atoms. The addition of lattice oxygen introduces new electronic states above the top of the valence band, with a corresponding reduction in the optical band gap from 4.05 to 2.05 eV. This band gap reduction relative to the FeF3 parent material is correlated with a significant improvement in lithium insertion capability relative to a defect-free compound.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.title.enImpact of anion vacancies on the local and electronic structures of iron-based oxyfluoride electrodes
dc.typeArticle de revue
dc.identifier.doi10.1021/acs.jpclett.8b03503
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Physical Chemistry Letters
bordeaux.page107-112
bordeaux.volume10
bordeaux.issue1
bordeaux.peerReviewedoui
hal.identifierhal-02007633
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-02007633v1
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