Ti(FeO2)4 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with four equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. 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(1)O4 tetrahedra, edges with two equivalent Ti(1)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 in a trigonal planar geometry to one Ti(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. 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.
Ti(FeO2)4 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with four equivalent Fe(2)O6 octahedra. Both Ti(1)-O(3) bond lengths are 2.01 Å. All Ti(1)-O(1) bond lengths are 1.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-58°. The Fe(1)-O(2) bond length is 1.88 Å. The Fe(1)-O(3) bond length is 1.99 Å. Both Fe(1)-O(1) bond lengths are 1.89 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(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. Both Fe(2)-O(1) bond lengths are 1.95 Å. Both Fe(2)-O(2) bond lengths are 1.93 Å. Both Fe(2)-O(3) bond lengths are 2.02 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. 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.