New data on the structure of uranium monocarbide

Uranium monocarbide (UC) or ternary alloys are considered to be possible candidates for future nuclear fuels. Although the crystallographic and electronic structure of UC has been addressed in past investigations, discrepancies in the literature data have fostered a new investigation of the UC phase. We report here a reinvestigation of the UC phase by complementary X-ray spectroscopy and quantum chemical calculations. A combination of X-ray powder diffraction and extended X-ray absorption fine structure analysis at the uranium LIII edge led to the crystallographic determination of the UC phase of the NaCl type. For electronic structure investigation, a combination of uranium X-ray absorption near-edge spectroscopy at the LIII edge and at the NIV, NV edges with quantum chemical calculations allowed us to define the evolution of the metal charge in comparison with metallic uranium on the one hand and uranium dioxide on the other hand. (authors)