MgTi4O8 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one O(3) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, and edges with four equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ti(2) atoms.
MgTi4O8 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one O(3) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. The Mg(1)-O(3) bond length is 1.99 Å. All Mg(1)-O(4) bond lengths are 1.96 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-57°. The Ti(1)-O(2) bond length is 1.95 Å. All Ti(1)-O(1) bond lengths are 1.84 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, and edges with four equivalent Ti(2)O6 octahedra. The Ti(2)-O(2) bond length is 2.13 Å. The Ti(2)-O(3) bond length is 2.04 Å. Both Ti(2)-O(1) bond lengths are 2.10 Å. Both Ti(2)-O(4) bond lengths are 1.93 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ti(2) atoms.