Materials Data on LiCuO2 by Materials Project

Abstract

LiCuO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.84 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.86 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu3+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with three equivalent OLi2Cu2 tetrahedra and edges with two equivalent OLi3Cu2 trigonal bipyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Cu3+ atoms to form OLi2Cu2 tetrahedra that share corners with two equivalent OLi2Cu2 tetrahedra and corners with three equivalent OLi3Cu2 trigonal bipyramids.