CeZr7O16 crystallizes in the tetragonal P-4m2 space group. Ce(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Zr site, Zr(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Zr site, Zr(3) is bonded in a distorted body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1), one Zr(2), and two equivalent Zr(1) atoms to form OCeZr3 tetrahedra that share corners with two equivalent O(2)CeZr3 tetrahedra, corners with six equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, and edges with four equivalent O(2)CeZr3 tetrahedra. In the second O site, O(2) is bonded to one Ce(1), one Zr(2), and two equivalent Zr(1) atoms to form distorted OCeZr3 tetrahedra that share corners with two equivalent O(1)CeZr3 tetrahedra, corners with two equivalent O(3)Zr4 tetrahedra, corners with six equivalent O(2)CeZr3 tetrahedra, edges with two equivalent O(3)Zr4 tetrahedra, and edges with four equivalent O(1)CeZr3 tetrahedra. In the third O site, O(3) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms to form distorted OZr4 tetrahedra that share corners with two equivalent O(2)CeZr3 tetrahedra, corners with six equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, and edges with two equivalent O(2)CeZr3 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms.
CeZr7O16 crystallizes in the tetragonal P-4m2 space group. Ce(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ce(1)-O(1) bond lengths are 2.26 Å. All Ce(1)-O(2) bond lengths are 2.43 Å. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Zr(1)-O(1) bond lengths are 2.40 Å. Both Zr(1)-O(2) bond lengths are 2.14 Å. Both Zr(1)-O(3) bond lengths are 2.46 Å. Both Zr(1)-O(4) bond lengths are 2.09 Å. In the second Zr site, Zr(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Zr(2)-O(1) bond lengths are 2.07 Å. Both Zr(2)-O(2) bond lengths are 2.45 Å. Both Zr(2)-O(3) bond lengths are 2.07 Å. Both Zr(2)-O(4) bond lengths are 2.57 Å. In the third Zr site, Zr(3) is bonded in a distorted body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. All Zr(3)-O(3) bond lengths are 2.13 Å. All Zr(3)-O(4) bond lengths are 2.37 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1), one Zr(2), and two equivalent Zr(1) atoms to form OCeZr3 tetrahedra that share corners with two equivalent O(2)CeZr3 tetrahedra, corners with six equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, and edges with four equivalent O(2)CeZr3 tetrahedra. In the second O site, O(2) is bonded to one Ce(1), one Zr(2), and two equivalent Zr(1) atoms to form distorted OCeZr3 tetrahedra that share corners with two equivalent O(1)CeZr3 tetrahedra, corners with two equivalent O(3)Zr4 tetrahedra, corners with six equivalent O(2)CeZr3 tetrahedra, edges with two equivalent O(3)Zr4 tetrahedra, and edges with four equivalent O(1)CeZr3 tetrahedra. In the third O site, O(3) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms to form distorted OZr4 tetrahedra that share corners with two equivalent O(2)CeZr3 tetrahedra, corners with six equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(3)Zr4 tetrahedra, and edges with two equivalent O(2)CeZr3 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms.