Materials Data on Li4TiFe3O8 by Materials Project

Abstract

LiTiO2(LiFeO2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three LiFeO2 ribbons oriented in the (0, 1, 1) direction and one LiTiO2 ribbon oriented in the (0, 1, 1) direction. In each LiFeO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.41 Å. Fe+2.67+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.64 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one Fe+2.67+ atom. In the LiTiO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.62 Å. Ti4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.39 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Ti4+ atom.