MgTi2(FeO3)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Fe(2)O6 pentagonal pyramids, corners with two equivalent Mg(1)O4 tetrahedra, and edges with three equivalent Fe(2)O6 pentagonal pyramids. Ti(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form distorted face-sharing FeO6 pentagonal pyramids. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Mg(1)O4 tetrahedra, edges with three equivalent Mg(1)O4 tetrahedra, and faces with two equivalent Fe(2)O6 pentagonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded to one Mg(1), two equivalent Ti(1), and two equivalent Fe(2) atoms to form distorted OMgTi2Fe2 square pyramids that share corners with two equivalent O(3)MgTi2Fe2 square pyramids, corners with two equivalent O(4)Ti2Fe2 tetrahedra, edges with two equivalent O(3)MgTi2Fe2 square pyramids, and  a faceface with one O(3)MgTi2Fe2 square pyramid. In the fourth O site, O(4) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted OTi2Fe2 tetrahedra that share corners with four equivalent O(3)MgTi2Fe2 square pyramids and corners with two equivalent O(4)Ti2Fe2 tetrahedra.
MgTi2(FeO3)2 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Fe(2)O6 pentagonal pyramids, corners with two equivalent Mg(1)O4 tetrahedra, and edges with three equivalent Fe(2)O6 pentagonal pyramids. Both Mg(1)-O(2) bond lengths are 1.91 Å. Both Mg(1)-O(3) bond lengths are 2.01 Å. Ti(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(3) atoms. The Ti(1)-O(4) bond length is 1.96 Å. Both Ti(1)-O(1) bond lengths are 1.96 Å. Both Ti(1)-O(3) bond lengths are 2.10 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form distorted face-sharing FeO6 pentagonal pyramids. Both Fe(1)-O(4) bond lengths are 2.21 Å. All Fe(1)-O(1) bond lengths are 2.24 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Mg(1)O4 tetrahedra, edges with three equivalent Mg(1)O4 tetrahedra, and faces with two equivalent Fe(2)O6 pentagonal pyramids. Both Fe(2)-O(2) bond lengths are 2.06 Å. All Fe(2)-O(3) bond lengths are 2.31 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Fe(2) atoms. In the third O site, O(3) is bonded to one Mg(1), two equivalent Ti(1), and two equivalent Fe(2) atoms to form distorted OMgTi2Fe2 square pyramids that share corners with two equivalent O(3)MgTi2Fe2 square pyramids, corners with two equivalent O(4)Ti2Fe2 tetrahedra, edges with two equivalent O(3)MgTi2Fe2 square pyramids, and  a faceface with one O(3)MgTi2Fe2 square pyramid. In the fourth O site, O(4) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted OTi2Fe2 tetrahedra that share corners with four equivalent O(3)MgTi2Fe2 square pyramids and corners with two equivalent O(4)Ti2Fe2 tetrahedra.