CeZrO4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1) and three equivalent Zr(1) atoms to form OCeZr3 tetrahedra that share corners with six equivalent O(2)Ce3Zr tetrahedra, corners with ten equivalent O(1)CeZr3 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(1)CeZr3 tetrahedra. In the second O site, O(2) is bonded to three equivalent Ce(1) and one Zr(1) atom to form OCe3Zr tetrahedra that share corners with six equivalent O(1)CeZr3 tetrahedra, corners with ten equivalent O(2)Ce3Zr tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(1)CeZr3 tetrahedra.
CeZrO4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Both Ce(1)-O(1) bond lengths are 2.36 Å. All Ce(1)-O(2) bond lengths are 2.34 Å. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Both Zr(1)-O(2) bond lengths are 2.20 Å. All Zr(1)-O(1) bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1) and three equivalent Zr(1) atoms to form OCeZr3 tetrahedra that share corners with six equivalent O(2)Ce3Zr tetrahedra, corners with ten equivalent O(1)CeZr3 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(1)CeZr3 tetrahedra. In the second O site, O(2) is bonded to three equivalent Ce(1) and one Zr(1) atom to form OCe3Zr tetrahedra that share corners with six equivalent O(1)CeZr3 tetrahedra, corners with ten equivalent O(2)Ce3Zr tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(1)CeZr3 tetrahedra.