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Low temperature oxygen diffusion mechanisms in Nd2NiO4+δ and Pr2NiO4+δ via large anharmonic displacements, explored by single crystal neutron diffraction

hal.structure.identifierInstitut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM]
dc.contributor.authorCERETTI, Monica
hal.structure.identifierInstitut des Sciences Chimiques de Rennes [ISCR]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorWAHYUDI, Olivia
hal.structure.identifierLaboratoire Léon Brillouin [LLB - UMR 12]
dc.contributor.authorCOUSSON, Alain
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorVILLESUZANNE, Antoine
hal.structure.identifierRheinisch-Westfälische Technische Hochschule Aachen University [RWTH]
hal.structure.identifierHeinz Maier-Leibnitz Zentrum [MLZ]
hal.structure.identifierJülich Centre for Neutron Science [JCNS]
dc.contributor.authorMEVEN, Martin
hal.structure.identifierHeinz Maier-Leibnitz Zentrum [MLZ]
dc.contributor.authorPEDERSEN, Bjørn
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorBASSAT, Jean-Marc.
hal.structure.identifierInstitut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM]
dc.contributor.authorPAULUS, Werner
dc.date.issued2015
dc.identifier.issn2050-7488
dc.description.abstractEnWe investigated the structure of Nd2NiO4+δ and Pr2NiO4+δ by single crystal neutron diffraction studies. While the real structure of both compounds is incommensurate, the scattering density of the respective average structures was explored using the Maximum Entropy Method. Unusually high displacement factors were found for the equatorial and apical oxygen atoms showing respectively large displacement amplitudes towards [001] and [110] with respect to the F-symmetry cell. The shifts of the apical oxygen atoms reach up to 1 Å from their average position, corresponding to a 25° tilt of the NiO6 octahedra. At 400 °C, i.e. slightly above the orthorhombic-tetragonal phase transition, the anharmonic apical oxygen displacements towards [110] in the commensurate tetragonal parent structure are strongly enhanced, showing a double-well potential and pointing towards the interstitial vacancy sites, creating a quasi continuous shallow energy diffusion pathway between apical and interstitial oxygen sites. These large displacement amplitudes are considered to be – at least partially – of dynamical origin, which is consistent with a phonon assisted diffusion mechanism, already activated at very moderate temperatures.
dc.description.sponsorshipMécanismes assistés pour la conduction par ion oxygène dans des oxydes non stœchiométriques - ANR-14-CE05-0016
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.title.enLow temperature oxygen diffusion mechanisms in Nd2NiO4+δ and Pr2NiO4+δ via large anharmonic displacements, explored by single crystal neutron diffraction
dc.typeArticle de revue
dc.identifier.doi10.1039/c5ta05767a
dc.subject.halChimie/Matériaux
dc.subject.halChimie/Chimie inorganique
bordeaux.journalJournal of Materials Chemistry A
bordeaux.page21140-2148
bordeaux.volume3
bordeaux.issue42
bordeaux.peerReviewedoui
hal.identifierhal-01229929
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01229929v1
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