Materials Data on Li3(CuO2)2 by Materials Project

Abstract

Li3Cu2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.91–1.98 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 1.93–2.11 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share edges with two equivalent LiO5 square pyramids and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form OLi3Cu2 square pyramids that share corners with three equivalent OLi4Cu2 octahedra, corners with six OLi3Cu2 trigonal bipyramids, edges with two equivalent OLi3Cu2 square pyramids, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–77°. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi3Cu2 square pyramids, a cornercorner with one OLi3Cu2 trigonal bipyramid, edges with three equivalent OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and edges with two equivalent OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with four equivalent OLi3Cu2 square pyramids, a cornercorner with one OLi3Cu2 trigonal bipyramid, edges with two equivalent OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and edges with two equivalent OLi3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Cu+2.50+ atoms to form distorted OLi4Cu2 octahedra that share corners with three equivalent OLi3Cu2 square pyramids, corners with two equivalent OLi3Cu2 trigonal bipyramids, edges with two equivalent OLi4Cu2 octahedra, and edges with five OLi3Cu2 trigonal bipyramids.