ThCe2O6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. Th(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six O(2,2) atoms. Ce(1) is bonded in a body-centered cubic geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Th(1) and three equivalent Ce(1) atoms to form OCe3Th tetrahedra that share corners with three equivalent O(2)CeTh3 tetrahedra, corners with six equivalent O(3)Ce4 tetrahedra, corners with seven equivalent O(1)Ce3Th tetrahedra, edges with three equivalent O(3)Ce4 tetrahedra, and edges with three equivalent O(2)CeTh3 tetrahedra. In the second O site, O(2) is bonded to three equivalent Th(1) and one Ce(1) atom to form OCeTh3 tetrahedra that share corners with three equivalent O(1)Ce3Th tetrahedra; corners with four equivalent O(3)Ce4 tetrahedra; corners with nine O(2,2)CeTh3 tetrahedra; edges with three equivalent O(1)Ce3Th tetrahedra; and edges with three equivalent O(2)CeTh3 tetrahedra. In the third O site, O(3) is bonded to four equivalent Ce(1) atoms to form OCe4 tetrahedra that share corners with four O(2,2)CeTh3 tetrahedra; corners with six equivalent O(1)Ce3Th tetrahedra; corners with six equivalent O(3)Ce4 tetrahedra; edges with three equivalent O(1)Ce3Th tetrahedra; and edges with three equivalent O(3)Ce4 tetrahedra. In the fourth O site, O(2) is bonded to three equivalent Th(1) and one Ce(1) atom to form OCeTh3 tetrahedra that share corners with three equivalent O(1)Ce3Th tetrahedra; corners with four equivalent O(3)Ce4 tetrahedra; corners with nine O(2,2)CeTh3 tetrahedra; edges with three equivalent O(1)Ce3Th tetrahedra; and edges with three equivalent O(2)CeTh3 tetrahedra.
ThCe2O6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. Th(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six O(2,2) atoms. Both Th(1)-O(1) bond lengths are 2.43 Å. All Th(1)-O(2,2) bond lengths are 2.39 Å. Ce(1) is bonded in a body-centered cubic geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. The Ce(1)-O(2) bond length is 2.37 Å. All Ce(1)-O(1) bond lengths are 2.37 Å. There is one shorter (2.32 Å) and three longer (2.37 Å) Ce(1)-O(3) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Th(1) and three equivalent Ce(1) atoms to form OCe3Th tetrahedra that share corners with three equivalent O(2)CeTh3 tetrahedra, corners with six equivalent O(3)Ce4 tetrahedra, corners with seven equivalent O(1)Ce3Th tetrahedra, edges with three equivalent O(3)Ce4 tetrahedra, and edges with three equivalent O(2)CeTh3 tetrahedra. In the second O site, O(2) is bonded to three equivalent Th(1) and one Ce(1) atom to form OCeTh3 tetrahedra that share corners with three equivalent O(1)Ce3Th tetrahedra; corners with four equivalent O(3)Ce4 tetrahedra; corners with nine O(2,2)CeTh3 tetrahedra; edges with three equivalent O(1)Ce3Th tetrahedra; and edges with three equivalent O(2)CeTh3 tetrahedra. In the third O site, O(3) is bonded to four equivalent Ce(1) atoms to form OCe4 tetrahedra that share corners with four O(2,2)CeTh3 tetrahedra; corners with six equivalent O(1)Ce3Th tetrahedra; corners with six equivalent O(3)Ce4 tetrahedra; edges with three equivalent O(1)Ce3Th tetrahedra; and edges with three equivalent O(3)Ce4 tetrahedra. In the fourth O site, O(2) is bonded to three equivalent Th(1) and one Ce(1) atom to form OCeTh3 tetrahedra that share corners with three equivalent O(1)Ce3Th tetrahedra; corners with four equivalent O(3)Ce4 tetrahedra; corners with nine O(2,2)CeTh3 tetrahedra; edges with three equivalent O(1)Ce3Th tetrahedra; and edges with three equivalent O(2)CeTh3 tetrahedra. The O(2)-Ce(1) bond length is 2.37 Å.