CeZr3O8 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. Ce(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted CeO7 pentagonal bipyramids that share corners with two equivalent Zr(1)O7 pentagonal bipyramids, corners with two equivalent Zr(3)O7 pentagonal bipyramids, edges with two equivalent Zr(1)O7 pentagonal bipyramids, edges with two equivalent Zr(3)O7 pentagonal bipyramids, and edges with three equivalent Zr(2)O7 pentagonal bipyramids. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent Ce(1)O7 pentagonal bipyramids, corners with two equivalent Zr(2)O7 pentagonal bipyramids, edges with two equivalent Ce(1)O7 pentagonal bipyramids, edges with two equivalent Zr(2)O7 pentagonal bipyramids, and edges with three equivalent Zr(3)O7 pentagonal bipyramids. In the second Zr site, Zr(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent Zr(1)O7 pentagonal bipyramids, corners with two equivalent Zr(3)O7 pentagonal bipyramids, edges with two equivalent Zr(1)O7 pentagonal bipyramids, edges with two equivalent Zr(3)O7 pentagonal bipyramids, and edges with three equivalent Ce(1)O7 pentagonal bipyramids. In the third Zr site, Zr(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent Ce(1)O7 pentagonal bipyramids, corners with two equivalent Zr(2)O7 pentagonal bipyramids, edges with two equivalent Ce(1)O7 pentagonal bipyramids, edges with two equivalent Zr(2)O7 pentagonal bipyramids, and edges with three equivalent Zr(1)O7 pentagonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the second O site, O(2) is bonded to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the third O site, O(3) is bonded to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the fourth O site, O(4) is bonded to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ce(1), one Zr(1), and one Zr(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ce(1), one Zr(1), and one Zr(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ce(1), one Zr(2), and one Zr(3) atom.
CeZr3O8 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. Ce(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted CeO7 pentagonal bipyramids that share corners with two equivalent Zr(1)O7 pentagonal bipyramids, corners with two equivalent Zr(3)O7 pentagonal bipyramids, edges with two equivalent Zr(1)O7 pentagonal bipyramids, edges with two equivalent Zr(3)O7 pentagonal bipyramids, and edges with three equivalent Zr(2)O7 pentagonal bipyramids. The Ce(1)-O(1) bond length is 2.32 Å. The Ce(1)-O(2) bond length is 2.31 Å. The Ce(1)-O(3) bond length is 2.43 Å. The Ce(1)-O(4) bond length is 2.36 Å. The Ce(1)-O(5) bond length is 2.22 Å. The Ce(1)-O(6) bond length is 2.19 Å. The Ce(1)-O(8) bond length is 2.29 Å. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent Ce(1)O7 pentagonal bipyramids, corners with two equivalent Zr(2)O7 pentagonal bipyramids, edges with two equivalent Ce(1)O7 pentagonal bipyramids, edges with two equivalent Zr(2)O7 pentagonal bipyramids, and edges with three equivalent Zr(3)O7 pentagonal bipyramids. The Zr(1)-O(1) bond length is 2.16 Å. The Zr(1)-O(2) bond length is 2.18 Å. The Zr(1)-O(3) bond length is 2.31 Å. The Zr(1)-O(4) bond length is 2.40 Å. The Zr(1)-O(5) bond length is 2.07 Å. The Zr(1)-O(6) bond length is 2.08 Å. The Zr(1)-O(7) bond length is 2.25 Å. In the second Zr site, Zr(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent Zr(1)O7 pentagonal bipyramids, corners with two equivalent Zr(3)O7 pentagonal bipyramids, edges with two equivalent Zr(1)O7 pentagonal bipyramids, edges with two equivalent Zr(3)O7 pentagonal bipyramids, and edges with three equivalent Ce(1)O7 pentagonal bipyramids. The Zr(2)-O(1) bond length is 2.25 Å. The Zr(2)-O(2) bond length is 2.40 Å. The Zr(2)-O(3) bond length is 2.19 Å. The Zr(2)-O(4) bond length is 2.21 Å. The Zr(2)-O(6) bond length is 2.16 Å. The Zr(2)-O(7) bond length is 2.08 Å. The Zr(2)-O(8) bond length is 2.14 Å. In the third Zr site, Zr(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent Ce(1)O7 pentagonal bipyramids, corners with two equivalent Zr(2)O7 pentagonal bipyramids, edges with two equivalent Ce(1)O7 pentagonal bipyramids, edges with two equivalent Zr(2)O7 pentagonal bipyramids, and edges with three equivalent Zr(1)O7 pentagonal bipyramids. The Zr(3)-O(1) bond length is 2.29 Å. The Zr(3)-O(2) bond length is 2.32 Å. The Zr(3)-O(3) bond length is 2.21 Å. The Zr(3)-O(4) bond length is 2.17 Å. The Zr(3)-O(5) bond length is 2.19 Å. The Zr(3)-O(7) bond length is 2.14 Å. The Zr(3)-O(8) bond length is 2.08 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the second O site, O(2) is bonded to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the third O site, O(3) is bonded to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the fourth O site, O(4) is bonded to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ce(1), one Zr(1), and one Zr(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Ce(1), one Zr(1), and one Zr(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ce(1), one Zr(2), and one Zr(3) atom.