U(v) in metal uranates: A combined experimental and theoretical study of MgUO4, CrUO4, and FeUO4

Xiaofeng Guo, Eitan Tiferet, Liang Qi, Jonathan M. Solomon, Antonio Lanzirotti, Matthew Newville, Mark H. Engelhard, Ravi K. Kukkadapu, Di Wu, Eugene S. Ilton, Mark Asta, Stephen R. Sutton, Hongwu Xu, Alexandra Navrotsky

Research output: Contribution to journalArticlepeer-review

40 Scopus citations


Although pentavalent uranium can exist in aqueous solution, its presence in the solid state is uncommon. Metal monouranates, MgUO4, CrUO4 and FeUO4 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-Mössbauer 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 U5+ has been solidly confirmed in CrUO4 and FeUO4, which are thermodynamically stable compounds, and the origin and stability of U5+ in the system was elaborated by DFT. The structural and thermodynamic behaviour of U5+ elucidated in this work is relevant to fundamental actinide redox chemistry and to applications in the nuclear industry and radioactive waste disposal.

Original languageEnglish (US)
Pages (from-to)4622-4632
Number of pages11
JournalDalton Transactions
Issue number11
StatePublished - 2016
Externally publishedYes

ASJC Scopus subject areas

  • Inorganic Chemistry


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