Short communication on further elucidating the structure of amorphous U2O7 by extended X-ray absorption spectroscopy and DFT simulations

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 bo...

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Bibliographic Details
Published in:Journal of nuclear materials 2020-12, Vol.542, p.152476, Article 152476
Main Authors: Thompson, Nathan B.A., Middleburgh, Simon C., Evitts, Lee J., Gilbert, Matthew R., Stennett, Martin C., Hyatt, Neil C.
Format: Article
Language:English
Subjects:
Absorption spectroscopy
Amorphous structure
Bonding
Density functional theory
DFT
Peroxide
Simulation
Spectrum analysis
U2O7
X ray absorption
X-ray absorption spectroscopy
X-ray diffraction
X-ray spectroscopy
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Summary: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.
ISSN:0022-3115
1873-4820
DOI:10.1016/j.jnucmat.2020.152476