Materials Data on Li5Cr3FeO8 by Materials Project

Abstract

LiCrO2Li4Cr2FeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one LiCrO2 ribbon oriented in the (0, 1, 1) direction and one Li4Cr2FeO6 framework. In the LiCrO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.62 Å. Cr3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.43 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Cr3+ atom. In the Li4Cr2FeO6 framework, there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.68–1.99 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.64 Å. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.56 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.48 Å. In the second Cr3+ site, Cr3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.40 Å. Fe2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one Fe2+ atom.