Thompson, N.B.A., Middleburgh, S.C., Evitts, L.J. et al. (3 more authors) (2020) Short communication on further elucidating the structure of amorphous U2O7 by extended X-ray absorption spectroscopy and DFT simulations. Journal of Nuclear Materials, 542. 152476. ISSN 0022-3115
Abstract
The structure of amorphous U2O7 has been examined by extended x-ray absorption near edge spectroscopy (EXAFS) and modelled using density functional theory (DFT) simulations. A hybridised metastudtite-UO3 structure is proposed, consisting of peroxide bonds (O-Operoxo), uranyl units (U=Oyl) and U-O bonding. Experimental and simulated X-ray diffraction (XRD) is used to confirm the proposed structure.
Metadata
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Copyright, Publisher and Additional Information: | © 2020 Published by Elsevier B.V. This is an author produced version of a paper subsequently published in Journal of Nuclear Materials. Uploaded in accordance with the publisher's self-archiving policy. Article available under the terms of the CC-BY-NC-ND licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). | ||||
Keywords: | U2O7; X-ray absorption; DFT; Simulation; Bonding | ||||
Dates: |
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Institution: | The University of Sheffield | ||||
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) | ||||
Funding Information: |
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Depositing User: | Symplectic Sheffield | ||||
Date Deposited: | 22 Sep 2020 10:31 | ||||
Last Modified: | 29 Aug 2021 00:38 | ||||
Status: | Published | ||||
Publisher: | Elsevier BV | ||||
Refereed: | Yes | ||||
Identification Number: | https://doi.org/10.1016/j.jnucmat.2020.152476 |