MgTi2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Mg site, Mg(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, and edges with six equivalent Ti(2)O6 octahedra. 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 TiO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. 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, edges with two equivalent Mg(2)O6 octahedra, 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 rectangular see-saw-like geometry to one Mg(2), 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 distorted trigonal pyramidal geometry to one Mg(1) and three equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), and two equivalent Ti(2) atoms.
MgTi2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Mg(1)-O(3) bond length is 2.02 Å. All Mg(1)-O(4) bond lengths are 1.98 Å. In the second Mg site, Mg(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, and edges with six equivalent Ti(2)O6 octahedra. All Mg(2)-O(1) bond lengths are 2.12 Å. All Mg(2)-O(4) bond lengths are 2.08 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 TiO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. The Ti(1)-O(2) bond length is 1.86 Å. All Ti(1)-O(1) bond lengths are 1.89 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, edges with two equivalent Mg(2)O6 octahedra, 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 2.11 Å. Both Ti(2)-O(1) bond lengths are 2.09 Å. Both Ti(2)-O(4) bond lengths are 2.04 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(2), 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 distorted trigonal pyramidal geometry to one Mg(1) and three equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), and two equivalent Ti(2) atoms.