Materials Data on LiTiFeO4 by Materials Project

Abstract

LiFeTiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.75 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ti4+ atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids, edges with four equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLi2Fe3 trigonal bipyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Fe3+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 square pyramids, an edgeedge with one OLi2Ti3 square pyramid, and edges with four equivalent OLi2Fe3 trigonal bipyramids.