MgTi(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 four equivalent Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted FeO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with eight equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. 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 corners with eight equivalent Fe(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Fe(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms.
MgTi(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 four equivalent Fe(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. Both Mg(1)-O(2) bond lengths are 2.00 Å. All Mg(1)-O(1) bond lengths are 2.09 Å. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Ti(1)-O(3) bond lengths are 1.96 Å. All Ti(1)-O(1) bond lengths are 2.00 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted FeO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with eight equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. The Fe(1)-O(2) bond length is 2.08 Å. The Fe(1)-O(3) bond length is 2.20 Å. There are two shorter (2.20 Å) and two longer (2.31 Å) Fe(1)-O(1) bond lengths. 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 corners with eight equivalent Fe(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. Both Fe(2)-O(1) bond lengths are 2.18 Å. Both Fe(2)-O(2) bond lengths are 2.00 Å. Both Fe(2)-O(3) bond lengths are 2.05 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(1), one Fe(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), and two equivalent Fe(2) atoms to form corner-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms.