Materials Data on Ce2UO6 by Materials Project

Abstract

Ce2UO6 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.17 Å) and six longer (2.33 Å) U–O bond lengths. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three equivalent Ce3+ atoms to form OCe3U tetrahedra that share corners with sixteen OCe3U tetrahedra and edges with six OCeU3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent U6+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeU3 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.