Materials Data on Ti4(FeO4)3 by Materials Project

Abstract

Ti4(FeO4)3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.97 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.99 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe+2.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Fe+2.67+ atom.