MgTi4O8 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-49°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)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(1), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(3) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one Ti(2) atom.
MgTi4O8 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted MgO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-49°. Both Mg(1)-O(3) bond lengths are 2.03 Å. Both Mg(1)-O(4) bond lengths are 1.94 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Mg(1)O4 tetrahedra and edges with two equivalent Ti(2)O6 octahedra. Both Ti(1)-O(1) bond lengths are 2.22 Å. Both Ti(1)-O(3) bond lengths are 2.04 Å. Both Ti(1)-O(4) bond lengths are 1.83 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra and  an edgeedge with one Mg(1)O4 tetrahedra. Both Ti(2)-O(1) bond lengths are 1.97 Å. Both Ti(2)-O(2) bond lengths are 2.02 Å. Both Ti(2)-O(4) bond lengths are 2.11 Å. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. The Ti(3)-O(1) bond length is 1.85 Å. Both Ti(3)-O(2) bond lengths are 1.96 Å. Both Ti(3)-O(3) bond lengths are 2.09 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(3) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one Ti(1), and one Ti(2) atom.