Multi-scale structural analysis of the A-site and oxygen deficient perovskite Sr11Mo4O23

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dc.contributor.authorKing, Gen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorQasim, Ien_AU
dc.contributor.authorZhou, Qen_AU
dc.contributor.authorKennedy, BJen_AU
dc.date.accessioned2021-06-29T23:16:19Zen_AU
dc.date.available2021-06-29T23:16:19Zen_AU
dc.date.issued2017-08-28en_AU
dc.date.statistics2021-06-17en_AU
dc.description.abstractThe long range average crystal structure, as well as the short and medium range structural features, of the A-site deficient and oxygen deficient perovskite Sr11Mo4O23 have been determined. Rietveld refinement of synchrotron X-ray and neutron powder diffraction data show that this compound is cubic with space group Fd[3 with combining macron]m and a lattice parameter of a = 16.4108 Å. These findings contradict earlier reports of a tetragonal crystal structure. Sr11Mo4O23 appears to be isostructural with Ba11W4O23, except that the disordered coordination environment around one of the Mo sites seems to be a mixture of octahedral and square pyramidal instead of octahedral and tetrahedral. The short and medium range structural features have been inspected using the neutron pair distribution function (PDF). Short range correlations between the oxygen polyhedra surrounding the Mo(2) atom exist to avoid short O–O contacts. A model has been constructed which contains such correlations and is verified by reverse Monte Carlo (RMC) modeling of the PDF. The RMC refinements also give the distribution of inter-atomic distances in this compound which reveals how the various atomic positions are correlated and over what length scales. These results are important for understanding the ionic conduction pathways.© Royal Society of Chemistry 2017en_AU
dc.identifier.citationKing, G., Avdeev, M., Qasim, I., Zhou, Q., & Kennedy, B. J. (2017). Multi-scale structural analysis of the A-site and oxygen deficient perovskite Sr11Mo4O23. Dalton Transactions, 46(37), 12466-12473. doi:10.1039/C7DT02087Ben_AU
dc.identifier.issn1477-9234en_AU
dc.identifier.issue37en_AU
dc.identifier.journaltitleDalton Transactionsen_AU
dc.identifier.pagination12466-12473en_AU
dc.identifier.urihttps://doi.org/10.1039/C7DT02087Ben_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/10963en_AU
dc.identifier.volume46en_AU
dc.language.isoenen_AU
dc.publisherRoyal Society of Chemistryen_AU
dc.subjectPerovskitesen_AU
dc.subjectOxygenen_AU
dc.subjectCrystal structureen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectMonte Carlo Methoden_AU
dc.subjectIonic conductivityen_AU
dc.titleMulti-scale structural analysis of the A-site and oxygen deficient perovskite Sr11Mo4O23en_AU
dc.typeJournal Articleen_AU
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