Ce3Zr5O16 crystallizes in the orthorhombic C222 space group. There are two 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 four equivalent O(2) and four equivalent O(3) 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 body-centered cubic geometry to four equivalent O(1) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form a mixture of distorted corner and edge-sharing OCe2Zr2 tetrahedra. In the third O site, O(3) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom.
Ce3Zr5O16 crystallizes in the orthorhombic C222 space group. There are two 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 2.36 Å. Both Ce(1)-O(2) bond lengths are 2.39 Å. Both Ce(1)-O(3) bond lengths are 2.37 Å. Both Ce(1)-O(4) bond lengths are 2.28 Å. In the second Ce site, Ce(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. All Ce(2)-O(2) bond lengths are 2.36 Å. All Ce(2)-O(3) bond lengths are 2.36 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 2.08 Å. Both Zr(1)-O(2) bond lengths are 2.43 Å. Both Zr(1)-O(3) bond lengths are 2.10 Å. Both Zr(1)-O(4) bond lengths are 2.59 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 2.62 Å. Both Zr(2)-O(2) bond lengths are 2.08 Å. Both Zr(2)-O(3) bond lengths are 2.44 Å. Both Zr(2)-O(4) bond lengths are 2.08 Å. In the third Zr site, Zr(3) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(4) atoms. All Zr(3)-O(1) bond lengths are 2.21 Å. All Zr(3)-O(4) bond lengths are 2.30 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form a mixture of distorted corner and edge-sharing OCe2Zr2 tetrahedra. In the third O site, O(3) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom.