Fe2TiO4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Fe(3)O4 tetrahedra, 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. 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 six equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-65°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(1), and one Fe(3) atom. In the third O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(2), and one Fe(3) atom.
Fe2TiO4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. Both Ti(1)-O(2) bond lengths are 2.01 Å. Both Ti(1)-O(3) bond lengths are 1.92 Å. Both Ti(1)-O(4) bond lengths are 2.07 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. Both Ti(2)-O(1) bond lengths are 1.98 Å. Both Ti(2)-O(2) bond lengths are 2.00 Å. Both Ti(2)-O(4) bond lengths are 1.98 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Fe(3)O4 tetrahedra, 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(1)-O(1) bond lengths are 2.06 Å. Both Fe(1)-O(3) bond lengths are 2.09 Å. Both Fe(1)-O(4) bond lengths are 2.14 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 corners with six equivalent Fe(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Fe(2)-O(1) bond lengths are 2.06 Å. Both Fe(2)-O(2) bond lengths are 2.17 Å. Both Fe(2)-O(3) bond lengths are 2.13 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-65°. The Fe(3)-O(1) bond length is 1.99 Å. The Fe(3)-O(2) bond length is 1.98 Å. The Fe(3)-O(3) bond length is 1.96 Å. The Fe(3)-O(4) bond length is 1.96 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(1), and one Fe(3) atom. In the third O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Fe(2), and one Fe(3) atom.