Materials Data on Li2Cr3(CuO6)2 by Materials Project

Abstract

Li2Cr3(CuO6)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–47°. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Cu2+ atom.