MgTi2Zn4O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Zn(1), and two equivalent Zn(2) atoms to form distorted OMgTiZn3 square pyramids that share corners with two equivalent O(3)MgTi2Zn2 square pyramids, corners with four equivalent O(1)MgTiZn3 square pyramids, corners with three equivalent O(2)TiZn3 tetrahedra, edges with six equivalent O(3)MgTi2Zn2 square pyramids, and  an edgeedge with one O(2)TiZn3 tetrahedra. In the second O site, O(2) is bonded to one Ti(2), one Zn(1), and two equivalent Zn(2) atoms to form OTiZn3 tetrahedra that share corners with three equivalent O(1)MgTiZn3 square pyramids, corners with six equivalent O(3)MgTi2Zn2 square pyramids, corners with three equivalent O(2)TiZn3 tetrahedra,  an edgeedge with one O(1)MgTiZn3 square pyramid, and edges with two equivalent O(3)MgTi2Zn2 square pyramids. In the third O site, O(3) is bonded to one Mg(1), one Ti(1), one Ti(2), one Zn(1), and one Zn(2) atom to form OMgTi2Zn2 square pyramids that share  a cornercorner with one O(1)MgTiZn3 square pyramid, corners with five equivalent O(3)MgTi2Zn2 square pyramids, corners with three equivalent O(2)TiZn3 tetrahedra, edges with three equivalent O(3)MgTi2Zn2 square pyramids, edges with three equivalent O(1)MgTiZn3 square pyramids, and  an edgeedge with one O(2)TiZn3 tetrahedra.
MgTi2Zn4O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Both Mg(1)-O(1) bond lengths are 2.34 Å. All Mg(1)-O(3) bond lengths are 2.12 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Both Ti(1)-O(1) bond lengths are 2.13 Å. All Ti(1)-O(3) bond lengths are 2.18 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Zn(2)O6 octahedra. Both Ti(2)-O(2) bond lengths are 1.96 Å. All Ti(2)-O(3) bond lengths are 2.12 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Zn(1)-O(1) bond length is 2.02 Å. The Zn(1)-O(2) bond length is 1.86 Å. Both Zn(1)-O(3) bond lengths are 2.11 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Zn(2)O6 octahedra. Both Zn(2)-O(1) bond lengths are 2.15 Å. Both Zn(2)-O(2) bond lengths are 1.98 Å. Both Zn(2)-O(3) bond lengths are 2.29 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Zn(1), and two equivalent Zn(2) atoms to form distorted OMgTiZn3 square pyramids that share corners with two equivalent O(3)MgTi2Zn2 square pyramids, corners with four equivalent O(1)MgTiZn3 square pyramids, corners with three equivalent O(2)TiZn3 tetrahedra, edges with six equivalent O(3)MgTi2Zn2 square pyramids, and  an edgeedge with one O(2)TiZn3 tetrahedra. In the second O site, O(2) is bonded to one Ti(2), one Zn(1), and two equivalent Zn(2) atoms to form OTiZn3 tetrahedra that share corners with three equivalent O(1)MgTiZn3 square pyramids, corners with six equivalent O(3)MgTi2Zn2 square pyramids, corners with three equivalent O(2)TiZn3 tetrahedra,  an edgeedge with one O(1)MgTiZn3 square pyramid, and edges with two equivalent O(3)MgTi2Zn2 square pyramids. In the third O site, O(3) is bonded to one Mg(1), one Ti(1), one Ti(2), one Zn(1), and one Zn(2) atom to form OMgTi2Zn2 square pyramids that share  a cornercorner with one O(1)MgTiZn3 square pyramid, corners with five equivalent O(3)MgTi2Zn2 square pyramids, corners with three equivalent O(2)TiZn3 tetrahedra, edges with three equivalent O(3)MgTi2Zn2 square pyramids, edges with three equivalent O(1)MgTiZn3 square pyramids, and  an edgeedge with one O(2)TiZn3 tetrahedra.