MgTi2(FeO2)4 crystallizes in the monoclinic C2/m 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 six equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), one Fe(1), and one Fe(2) atom to form OMgTi2Fe2 square pyramids that share corners with five equivalent O(1)MgTi2Fe2 square pyramids, corners with three equivalent O(3)TiFe3 tetrahedra,  a cornercorner with one O(2)MgTiFe3 trigonal bipyramid, edges with three equivalent O(1)MgTi2Fe2 square pyramids,  an edgeedge with one O(3)TiFe3 tetrahedra, and edges with three equivalent O(2)MgTiFe3 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OMgTiFe3 trigonal bipyramids that share corners with two equivalent O(1)MgTi2Fe2 square pyramids, corners with three equivalent O(3)TiFe3 tetrahedra, corners with four equivalent O(2)MgTiFe3 trigonal bipyramids, edges with six equivalent O(1)MgTi2Fe2 square pyramids, and  an edgeedge with one O(3)TiFe3 tetrahedra. In the third O site, O(3) is bonded to one Ti(2), one Fe(1), and two equivalent Fe(2) atoms to form OTiFe3 tetrahedra that share corners with six equivalent O(1)MgTi2Fe2 square pyramids, corners with three equivalent O(3)TiFe3 tetrahedra, corners with three equivalent O(2)MgTiFe3 trigonal bipyramids, edges with two equivalent O(1)MgTi2Fe2 square pyramids, and  an edgeedge with one O(2)MgTiFe3 trigonal bipyramid.
MgTi2(FeO2)4 crystallizes in the monoclinic C2/m 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 six equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Mg(1)-O(2) bond lengths are 2.27 Å. All Mg(1)-O(1) bond lengths are 2.14 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Ti(1)-O(2) bond lengths are 2.07 Å. All Ti(1)-O(1) bond lengths are 2.30 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. Both Ti(2)-O(3) bond lengths are 1.99 Å. All Ti(2)-O(1) bond lengths are 2.08 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Fe(1)-O(2) bond length is 1.97 Å. The Fe(1)-O(3) bond length is 1.90 Å. Both Fe(1)-O(1) bond lengths are 2.24 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. Both Fe(2)-O(1) bond lengths are 2.27 Å. Both Fe(2)-O(2) bond lengths are 2.17 Å. Both Fe(2)-O(3) bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), one Fe(1), and one Fe(2) atom to form OMgTi2Fe2 square pyramids that share corners with five equivalent O(1)MgTi2Fe2 square pyramids, corners with three equivalent O(3)TiFe3 tetrahedra,  a cornercorner with one O(2)MgTiFe3 trigonal bipyramid, edges with three equivalent O(1)MgTi2Fe2 square pyramids,  an edgeedge with one O(3)TiFe3 tetrahedra, and edges with three equivalent O(2)MgTiFe3 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OMgTiFe3 trigonal bipyramids that share corners with two equivalent O(1)MgTi2Fe2 square pyramids, corners with three equivalent O(3)TiFe3 tetrahedra, corners with four equivalent O(2)MgTiFe3 trigonal bipyramids, edges with six equivalent O(1)MgTi2Fe2 square pyramids, and  an edgeedge with one O(3)TiFe3 tetrahedra. In the third O site, O(3) is bonded to one Ti(2), one Fe(1), and two equivalent Fe(2) atoms to form OTiFe3 tetrahedra that share corners with six equivalent O(1)MgTi2Fe2 square pyramids, corners with three equivalent O(3)TiFe3 tetrahedra, corners with three equivalent O(2)MgTiFe3 trigonal bipyramids, edges with two equivalent O(1)MgTi2Fe2 square pyramids, and  an edgeedge with one O(2)MgTiFe3 trigonal bipyramid.