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Title: U(v) in metal uranates: A combined experimental and theoretical study of MgUO 4, CrUO 4, and FeUO 4

Although pentavalent uranium can exist in aqueous solution, its presence in the solid state is uncommon. Metal monouranates, MgUO 4, CrUO 4 and FeUO 4 were synthesized for detailed structural and energetic investigations. Structural characteristics of these uranates used powder X-ray diffraction, synchrotron X-ray absorption spectroscopy, X-ray photoelectron spectroscopy, and 57Fe-Mossbauer spectroscopy. Enthalpies of formation were measured by high temperature oxide melt solution calorimetry. Density functional theory (DFT) calculations provided both structural and energetic information. The measured structural and thermodynamic properties show good consistency with those predicted from DFT. The presence of U 5+ has been solidly confirmed in CrUO 4 and FeUO 4, which are thermodynamically stable compounds, and the origin and stability of U 5+ in the system was elaborated by DFT. Lastly, the structural and thermodynamic behaviour of U 5+ elucidated in this work is relevant to fundamental actinide redox chemistry and to applications in the nuclear industry and radioactive waste disposal.
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [5] ;  [6] ;  [6] ;  [7] ;  [6] ;  [4] ;  [5] ;  [8] ;  [7]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of California, Davis, CA (United States)
  2. Univ. of California, Davis, CA (United States); Negev Be'er-Sheva (Israel)
  3. Univ. of California, Berkeley, CA (United States); Univ. of Michigan, Ann Arbor, MI (United States)
  4. Univ. of California, Berkeley, CA (United States)
  5. Univ. of Chicago, Chicago, IL (United States)
  6. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  7. Univ. of California, Davis, CA (United States)
  8. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 1477-9226; ICHBD9
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Dalton Transactions
Additional Journal Information:
Journal Volume: 45; Journal Issue: 11; Journal ID: ISSN 1477-9226
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Inorganic and Physical Chemistry; Material Science; uranium; uranate; X-ray absorption spectroscopy; X-ray photoelectron spectroscopy; calorimetry; structure; DFT
OSTI Identifier: