Materials Data on Li2Cr4O13 by Materials Project

Abstract

Li2Cr4O13 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Li2Cr4O13 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to 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 150 degrees geometry to two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom.