Materials Data on CeTh2O6 by Materials Project

Th2CeO6 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 seven shorter (2.42 Å) and one longer (2.45 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.37 Å) and six longer (2.40 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Th4+ and one Ce4+ atom to form OCeTh3 tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with six OCe3Th tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the third O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.