Ce5Zr3O16 crystallizes in the orthorhombic C222 space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 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 Ce site, Ce(2) is bonded in a 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 Ce site, Ce(3) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) 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. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form distorted OCe2Zr2 tetrahedra that share corners with two equivalent O(4)Ce3Zr tetrahedra, corners with six equivalent O(1)Ce2Zr2 tetrahedra, corners with six equivalent O(3)Ce3Zr tetrahedra, and edges with two equivalent O(4)Ce3Zr tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom. In the third O site, O(3) is bonded to one Ce(1), one Ce(2), one Ce(3), and one Zr(2) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(4)Ce3Zr tetrahedra, corners with six equivalent O(1)Ce2Zr2 tetrahedra, corners with six equivalent O(3)Ce3Zr tetrahedra, and edges with four equivalent O(4)Ce3Zr tetrahedra. In the fourth O site, O(4) is bonded to one Ce(1), one Ce(2), one Ce(3), and one Zr(2) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(1)Ce2Zr2 tetrahedra, corners with two equivalent O(3)Ce3Zr tetrahedra, corners with six equivalent O(4)Ce3Zr tetrahedra, edges with two equivalent O(1)Ce2Zr2 tetrahedra, and edges with four equivalent O(3)Ce3Zr tetrahedra.
Ce5Zr3O16 crystallizes in the orthorhombic C222 space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ce(1)-O(1) bond lengths are 2.43 Å. Both Ce(1)-O(2) bond lengths are 2.32 Å. Both Ce(1)-O(3) bond lengths are 2.38 Å. Both Ce(1)-O(4) bond lengths are 2.30 Å. In the second Ce site, Ce(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ce(2)-O(1) bond lengths are 2.34 Å. Both Ce(2)-O(2) bond lengths are 2.33 Å. Both Ce(2)-O(3) bond lengths are 2.46 Å. Both Ce(2)-O(4) bond lengths are 2.32 Å. In the third Ce site, Ce(3) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. All Ce(3)-O(3) bond lengths are 2.46 Å. All Ce(3)-O(4) bond lengths are 2.27 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Zr(1)-O(1) bond lengths are 2.49 Å. All Zr(1)-O(2) bond lengths are 2.10 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 2.09 Å. Both Zr(2)-O(2) bond lengths are 2.66 Å. Both Zr(2)-O(3) bond lengths are 2.09 Å. Both Zr(2)-O(4) bond lengths are 2.44 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form distorted OCe2Zr2 tetrahedra that share corners with two equivalent O(4)Ce3Zr tetrahedra, corners with six equivalent O(1)Ce2Zr2 tetrahedra, corners with six equivalent O(3)Ce3Zr tetrahedra, and edges with two equivalent O(4)Ce3Zr tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom. In the third O site, O(3) is bonded to one Ce(1), one Ce(2), one Ce(3), and one Zr(2) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(4)Ce3Zr tetrahedra, corners with six equivalent O(1)Ce2Zr2 tetrahedra, corners with six equivalent O(3)Ce3Zr tetrahedra, and edges with four equivalent O(4)Ce3Zr tetrahedra. In the fourth O site, O(4) is bonded to one Ce(1), one Ce(2), one Ce(3), and one Zr(2) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(1)Ce2Zr2 tetrahedra, corners with two equivalent O(3)Ce3Zr tetrahedra, corners with six equivalent O(4)Ce3Zr tetrahedra, edges with two equivalent O(1)Ce2Zr2 tetrahedra, and edges with four equivalent O(3)Ce3Zr tetrahedra.