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dc.contributor.authorMurphy, GL-
dc.contributor.authorKennedy, BJ-
dc.contributor.authorKimpton, JA-
dc.contributor.authorGu, QF-
dc.contributor.authorJohannessen, B-
dc.contributor.authorBeridze, G-
dc.contributor.authorKowalski, PM-
dc.contributor.authorBosbach, D-
dc.contributor.authorAvdeev, M-
dc.contributor.authorZhang, Z-
dc.identifier.citationMurphy, G. L., Kennedy, B. J., Kimpton, J. A., Gu, Q., Johannessen, B., Beridze, G., Kowalski, P. M., Bosbach, D., Avdeev, M., & Zhang, Z. (2016). Nonstoichiometry in strontium uranium oxide: understanding the rhombohedral–orthorhombic transition in SrUO4. Inorganic Chemistry, 55(18), 9329–9334. doi:10.1021/acs.inorgchem.6b01391en_US
dc.description.abstractIn situ neutron and synchrotron X-ray diffraction studies demonstrate that SrUO4 acts as an oxygen transfer agent, forming oxygen vacancies under both oxidizing and reducing conditions. Two polymorphs of SrUO4 are stable at room temperature, and the transformation between these is observed to be associated with thermally regulated diffusion of oxygen ions, with partial reduction of the U6+ playing a role in both the formation of oxygen deficient α-SrUO4−δ and its subsequent transformation to stoichiometric β-SrUO4. This is supported by ab initio calculations using density functional theory calculations. The oxygen vacancies play a critical role in the first order transition that SrUO4 undergoes near 830 °C. The changes in the oxidation states and U geometry associated with the structural phase transition have been characterized using X-ray absorption spectroscopy, synchrotron X-ray diffraction, and neutron diffraction. © 2016 American Chemical Societyen_US
dc.publisherAmerican Chemical Societyen_US
dc.subjectPhase transformationsen_US
dc.subjectCrystal defectsen_US
dc.subjectX-ray diffractionen_US
dc.subjectNeutron diffractionen_US
dc.titleNonstoichiometry in strontium uranium oxide: understanding the rhombohedral–orthorhombic transition in SrUO4en_US
dc.typeJournal Articleen_US
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