Lattice disorder and oxygen migration pathways in pyrochlore and defect-fluorite oxides

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dc.contributor.authorMarlton, FPen_AU
dc.contributor.authorZhang, ZMen_AU
dc.contributor.authorZhang, YPen_AU
dc.contributor.authorProffen, TEen_AU
dc.contributor.authorLing, CDen_AU
dc.contributor.authorKennedy, BJen_AU
dc.date.accessioned2024-05-08T03:32:54Zen_AU
dc.date.available2024-05-08T03:32:54Zen_AU
dc.date.issued2021-08-14en_AU
dc.date.statistics2023-04-20en_AU
dc.description.abstractPyrochlore oxides, with the general formula A2B2O7, are of considerable interest as catalysts for the oxygen evolution reaction[1-5], where A2Ru2O7-δ pyrochlores have recently emerged as state-of-the-art materials, and as photocatalysts for hydrogen evolution[6-8]. Fundamental to their reactivity is the local-scale vacancy ordering and mobility, which can be tailored through cation substitution[4]. The chemical and structural flexibility of pyrochlore oxides gives them a diverse range of physical and chemical properties leading to technological applications including as fast-ion conductors[9, 10], ferroelectrics[11], magnetism[12], oxide heterostructures[13, 14], and host matrices for the immobilization of actinide-rich nuclear wastes[15]. Atomic-scale disorder plays an important role in the chemical and physical properties of oxide materials. The structural flexibility of pyrochlore-type oxides allows for crystal-chemical engineering of these properties. Compositional modification can push pyrochlore oxides towards a disordered defect-fluorite structure with anion Frenkel pair defects that facilitate oxygen migration. The local structure of the long-range average cubic defect-fluorite was recently claimed to consist of randomly arranged orthorhombic weberitetype domains[16]. In this work we show, using low-temperature neutron total-scattering experiments, that this is not the case for Zrrich defect-fluorites. By analyzing data from the pyrochlore/defect-fluorite Y2Sn2-xZrxO7 series using a combination of neutron pair distribution function and big-box modelling, we have differentiated and quantified the relationship between anion sub-lattice disorder and Frenkel defects. These details directly influence the energy landscape for oxygen migration and are crucial for simulations and design of new materials with improved properties. © The Authorsen_AU
dc.identifier.citationMarlton, F. P., Zhang, Z., Zhang, Y., Proffen, T. E., Ling, C. D., & Kennedy, B. J. (2021). Lattice disorder and oxygen migration pathways in pyrochlore and defect-fluorite oxides. Poster presented to the IUCr 2021, 25th Congress of the International Union of Crystallography, 14-22 August 2021, Prague, Czech Republic. In Acta Crystallographica Section A, 77(a2), C1083-C1084. doi:10.1107/S0108767321086190en_AU
dc.identifier.conferenceenddate2021-08-22en_AU
dc.identifier.conferencenameIUCr 2021, 25th Congress of the International Union of Crystallographyen_AU
dc.identifier.conferenceplacePrague, Czech Republicen_AU
dc.identifier.conferencestartdate2021-08-14en_AU
dc.identifier.issn2053-2733en_AU
dc.identifier.otherPS-39-9en_AU
dc.identifier.urihttps://doi.org/doi:10.1107/S0108767321086190en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15591en_AU
dc.language.isoenen_AU
dc.publisherInternational Union of Crystallographyen_AU
dc.subjectCrystal defectsen_AU
dc.subjectPyrochloreen_AU
dc.subjectFluoriteen_AU
dc.subjectOrder-disorder transformationsen_AU
dc.subjectCrystal structureen_AU
dc.subjectOxygenen_AU
dc.subjectOxidesen_AU
dc.titleLattice disorder and oxygen migration pathways in pyrochlore and defect-fluorite oxidesen_AU
dc.typeConference Abstracten_AU
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