Materials Data on TiFe2O5 by Materials Project

Abstract

Fe2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Fe3+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with four OTi2Fe2 trigonal pyramids and edges with four equivalent OTiFe3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms.