Materials Data on Li2TiCr3O8 by Materials Project

Abstract

LiTiO2LiCrO2(CrO2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two chromhydroxyd molecules; one LiTiO2 ribbon oriented in the (1, 1, 1) direction; and one LiCrO2 sheet oriented in the (0, 1, -1) direction. In the LiTiO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.64 Å. Ti4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.40 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Ti4+ atom. In the LiCrO2 sheet, Li1+ is bonded in a distorted linear geometry to two O2- atoms. Both Li–O bond lengths are 1.67 Å. Cr+3.33+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.39–6.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Cr+3.33+ atoms.