Materials Data on Li3Cr3(CuO6)2 by Materials Project

Abstract

Li3Cr3(CuO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CuO6 octahedra, corners with four CrO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 61–72°. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Cr–O bond distances ranging from 1.67–1.70 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four CuO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of Cr–O bond distances ranging from 1.64–1.72 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four CuO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Cr–O bond distances ranging from 1.64–1.72 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six CrO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six CrO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Cu+1.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Cu+1.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Cu+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr6+, and one Cu+1.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Cu+1.50+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Cu+1.50+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Cu+1.50+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr6+, and one Cu+1.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr6+, and one Cu+1.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Cu+1.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr6+, and one Cu+1.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Cu+1.50+ atom.