Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. Ce(1) is bonded in a body-centered cubic geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are three 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 three equivalent O(2)Ce3Zr tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with nine 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 three equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(3)Ce4 tetrahedra, corners with seven equivalent O(2)Ce3Zr tetrahedra, edges with three equivalent O(3)Ce4 tetrahedra, and edges with three equivalent O(1)CeZr3 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 equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(2)Ce3Zr tetrahedra, corners with six equivalent O(3)Ce4 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(3)Ce4 tetrahedra.
Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. Ce(1) is bonded in a body-centered cubic geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. The Ce(1)-O(1) bond length is 2.35 Å. All Ce(1)-O(2) bond lengths are 2.35 Å. There are three shorter (2.35 Å) and one longer (2.40 Å) Ce(1)-O(3) bond length. 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 2.18 Å. All Zr(1)-O(1) bond lengths are 2.29 Å. There are three 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 three equivalent O(2)Ce3Zr tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with nine 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 three equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(3)Ce4 tetrahedra, corners with seven equivalent O(2)Ce3Zr tetrahedra, edges with three equivalent O(3)Ce4 tetrahedra, and edges with three equivalent O(1)CeZr3 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 equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(2)Ce3Zr tetrahedra, corners with six equivalent O(3)Ce4 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(3)Ce4 tetrahedra.