Materials Data on Li7(CuO2)6 by Materials Project

Abstract

Li7(CuO2)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.59 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.05–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. There are three inequivalent Cu+2.83+ sites. In the first Cu+2.83+ site, Cu+2.83+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.89 Å. In the second Cu+2.83+ site, Cu+2.83+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.88 Å. In the third Cu+2.83+ site, Cu+2.83+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+2.83+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Cu+2.83+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu+2.83+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and two Cu+2.83+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Cu+2.83+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two Cu+2.83+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 square pyramids.