Materials Data on Ce2ThO6 by Materials Project

Abstract

ThCe2O6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.40 Å) and two longer (2.44 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three equivalent Ce4+ atoms to form OCe3Th tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with six OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.