MgTi2O4 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OMg2Ti3 square pyramids. In the second O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. In the fourth O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OMg2Ti3 square pyramids. In the fifth O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms.
MgTi2O4 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Mg(1)-O(2) bond lengths are 2.11 Å. All Mg(1)-O(1) bond lengths are 2.06 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ti(1)-O(1) bond lengths are 2.07 Å. All Ti(1)-O(2,2) bond lengths are 2.06 Å. In the second Ti site, Ti(2) is bonded to two O(2,2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Ti(2)-O(2,2) bond lengths are 2.12 Å. All Ti(2)-O(1) bond lengths are 2.06 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OMg2Ti3 square pyramids. In the second O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. The O(2)-Mg(1) bond length is 2.11 Å. In the third O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. The O(2)-Ti(2) bond length is 2.12 Å. In the fourth O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OMg2Ti3 square pyramids. Both O(1)-Mg(1) bond lengths are 2.06 Å. The O(1)-Ti(1) bond length is 2.07 Å. Both O(1)-Ti(2) bond lengths are 2.06 Å. In the fifth O site, O(2) is bonded in a square co-planar geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms. The O(2)-Mg(1) bond length is 2.11 Å. Both O(2)-Ti(1) bond lengths are 2.06 Å.