Materials Data on Li4(CuO2)3 by Materials Project

Abstract

Li4(CuO2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.63 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.93 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Cu+2.67+ atoms.