Short communication on further elucidating the structure of amorphous U2O7 by extended X-ray absorption spectroscopy and DFT simulations
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.
- Publication:
-
Journal of Nuclear Materials
- Pub Date:
- December 2020
- DOI:
- Bibcode:
- 2020JNuM..54252476T
- Keywords:
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- U<SUB>2</SUB>O<SUB>7</SUB>;
- X-ray absorption;
- DFT;
- Simulation;
- Bonding