Materials Data on Li2Cr2O7 by Materials Project

Abstract

Li2Cr2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.67 Å. Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms.