MgTi3O6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(6), and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-60°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(3) atoms.
MgTi3O6 crystallizes in the monoclinic Cm space group. Mg(1) is bonded to one O(1), one O(6), and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-60°. The Mg(1)-O(1) bond length is 2.08 Å. The Mg(1)-O(6) bond length is 2.04 Å. Both Mg(1)-O(3) bond lengths are 1.95 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The Ti(1)-O(1) bond length is 1.99 Å. The Ti(1)-O(5) bond length is 2.15 Å. Both Ti(1)-O(2) bond lengths are 1.98 Å. Both Ti(1)-O(4) bond lengths are 2.06 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Mg(1)O4 tetrahedra. The Ti(2)-O(2) bond length is 1.97 Å. The Ti(2)-O(6) bond length is 2.06 Å. Both Ti(2)-O(3) bond lengths are 2.14 Å. Both Ti(2)-O(5) bond lengths are 1.90 Å. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(6) atoms. The Ti(3)-O(4) bond length is 1.87 Å. Both Ti(3)-O(1) bond lengths are 2.09 Å. Both Ti(3)-O(6) bond lengths are 2.08 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(3) atoms.