Materials Data on Li4TiV3O8 by Materials Project

Abstract

LiTiO2(LiVO2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiTiO2 ribbon oriented in the (0, 1, 1) direction and three LiVO2 ribbons oriented in the (0, 1, 1) direction. In the LiTiO2 ribbon, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) Li–O bond length. Ti4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In each LiVO2 ribbon, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) Li–O bond length. V+2.67+ is bonded in a linear geometry to two O2- atoms. Both V–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V+2.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V+2.67+ atom.