Materials Data on TiFe5O8 by Materials Project

TiFe5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Ti–O bond lengths are 2.01 Å. There are two inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is one shorter (1.92 Å) and three longer (1.94 Å) Fe–O bond length. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.09 Å) and four longer (2.18 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe+2.40+ atoms.