CeZr2O6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six O(2,2) atoms. Zr(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 Ce(1) and three equivalent Zr(1) atoms to form OCeZr3 tetrahedra that share corners with three equivalent O(2)Ce3Zr tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, corners with seven equivalent O(1)CeZr3 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(3)Zr4 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 four equivalent O(3)Zr4 tetrahedra; corners with nine O(2,2)Ce3Zr tetrahedra; edges with three equivalent O(2)Ce3Zr tetrahedra; and edges with three equivalent O(1)CeZr3 tetrahedra. In the third O site, O(3) is bonded to four equivalent Zr(1) atoms to form OZr4 tetrahedra that share corners with four O(2,2)Ce3Zr tetrahedra; corners with six equivalent O(1)CeZr3 tetrahedra; corners with six equivalent O(3)Zr4 tetrahedra; edges with three equivalent O(1)CeZr3 tetrahedra; and edges with three equivalent O(3)Zr4 tetrahedra. In the fourth 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 four equivalent O(3)Zr4 tetrahedra; corners with nine O(2,2)Ce3Zr tetrahedra; edges with three equivalent O(2)Ce3Zr tetrahedra; and edges with three equivalent O(1)CeZr3 tetrahedra.
CeZr2O6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six O(2,2) atoms. Both Ce(1)-O(1) bond lengths are 2.39 Å. All Ce(1)-O(2,2) bond lengths are 2.32 Å. Zr(1) is bonded in a body-centered cubic geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. The Zr(1)-O(2) bond length is 2.22 Å. All Zr(1)-O(1) bond lengths are 2.26 Å. There is one shorter (2.17 Å) and three longer (2.26 Å) Zr(1)-O(3) bond lengths. There are four 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 six equivalent O(3)Zr4 tetrahedra, corners with seven equivalent O(1)CeZr3 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(3)Zr4 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 four equivalent O(3)Zr4 tetrahedra; corners with nine O(2,2)Ce3Zr tetrahedra; edges with three equivalent O(2)Ce3Zr tetrahedra; and edges with three equivalent O(1)CeZr3 tetrahedra. In the third O site, O(3) is bonded to four equivalent Zr(1) atoms to form OZr4 tetrahedra that share corners with four O(2,2)Ce3Zr tetrahedra; corners with six equivalent O(1)CeZr3 tetrahedra; corners with six equivalent O(3)Zr4 tetrahedra; edges with three equivalent O(1)CeZr3 tetrahedra; and edges with three equivalent O(3)Zr4 tetrahedra. In the fourth 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 four equivalent O(3)Zr4 tetrahedra; corners with nine O(2,2)Ce3Zr tetrahedra; edges with three equivalent O(2)Ce3Zr tetrahedra; and edges with three equivalent O(1)CeZr3 tetrahedra. The O(2)-Zr(1) bond length is 2.22 Å.