Materials Data on CeU2O6 by Materials Project

Abstract

U2CeO6 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.36 Å. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.39 Å) and two longer (2.47 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U+4.50+ and one Ce3+ atom to form OCeU3 tetrahedra that share corners with sixteen OCeU3 tetrahedra and edges with six OU4 tetrahedra. In the second O2- site, O2- is bonded to one U+4.50+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe3U tetrahedra. In the third O2- site, O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to one U+4.50+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe3U tetrahedra. The O–U bond length is 2.24 Å.