TiFe5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with six equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1) and three equivalent O(2) atoms to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(2) 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 four equivalent Fe(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and three equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms.
TiFe5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Fe(1)O4 tetrahedra and edges with six equivalent Fe(2)O6 octahedra. All Ti(1)-O(2) bond lengths are 2.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1) and three equivalent O(2) atoms to form FeO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. The Fe(1)-O(1) bond length is 1.92 Å. All Fe(1)-O(2) bond lengths are 1.94 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(2) 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 four equivalent Fe(2)O6 octahedra. Both Fe(2)-O(1) bond lengths are 2.09 Å. All Fe(2)-O(2) bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and three equivalent Fe(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms.