MgCeZr7O16 crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted MgO8 tetrahedra that share corners with eight equivalent Zr(2)O6 tetrahedra. Ce(1) is bonded in a 8-coordinate 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 8-coordinate 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 to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted ZrO6 tetrahedra that share corners with four equivalent Mg(1)O8 tetrahedra. 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 in a 5-coordinate geometry to one Mg(1), one Ce(1), one Zr(2), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Ce(1), one Zr(2), and two equivalent Zr(1) atoms. 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 corner-sharing OZr4 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Zr(3) and two equivalent Zr(1) atoms.
MgCeZr7O16 crystallizes in the tetragonal P-4m2 space group. Mg(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted MgO8 tetrahedra that share corners with eight equivalent Zr(2)O6 tetrahedra. All Mg(1)-O(1) bond lengths are 2.66 Å. All Mg(1)-O(2) bond lengths are 1.94 Å. Ce(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ce(1)-O(1) bond lengths are 2.37 Å. All Ce(1)-O(2) bond lengths are 2.50 Å. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate 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 2.59 Å. Both Zr(1)-O(2) bond lengths are 2.23 Å. Both Zr(1)-O(3) bond lengths are 2.32 Å. Both Zr(1)-O(4) bond lengths are 2.10 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted ZrO6 tetrahedra that share corners with four equivalent Mg(1)O8 tetrahedra. Both Zr(2)-O(1) bond lengths are 2.02 Å. Both Zr(2)-O(2) bond lengths are 2.69 Å. Both Zr(2)-O(3) bond lengths are 2.07 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 2.35 Å. All Zr(3)-O(4) bond lengths are 2.21 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ce(1), one Zr(2), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Ce(1), one Zr(2), and two equivalent Zr(1) atoms. 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 corner-sharing OZr4 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Zr(3) and two equivalent Zr(1) atoms.