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 3-coordinate geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (2.03 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Fe3+ atoms to form distorted OTiFe3 trigonal pyramids that share a cornercorner with one OLi2Ti2Fe square pyramid, corners with two equivalent OTiFe3 trigonal pyramids, edges with two equivalent OLi2Ti2Fe square pyramids, and edges with two equivalent OTiFe3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted OLi2Ti2Fe square pyramids that share a cornercorner with one OTiFe3 trigonal pyramid, edges with two equivalent OLi2Ti2Fe square pyramids, and edges with two equivalent OTiFe3 trigonal pyramids.