Materials Data on Li5(CuO2)3 by Materials Project

Abstract

Li5(CuO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the fourth 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 1.97–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.92 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with four OLi3Cu2 square pyramids, corners with two equivalent OLi3Cu2 trigonal bipyramids, edges with three OLi4Cu2 octahedra, and an edgeedge with one OLi3Cu2 square pyramid. The corner-sharing octahedral tilt angles are 44°. In the second O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form distorted OLi3Cu2 square pyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with four OLi3Cu2 trigonal bipyramids, edges with three OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and an edgeedge with one OLi3Cu2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. In the third O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form distorted OLi3Cu2 square pyramids that share corners with two OLi4Cu2 octahedra, corners with three OLi3Cu2 trigonal bipyramids, edges with two OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–42°. In the fourth O2- site, O2- is bonded to four Li1+ and two Cu+2.33+ atoms to form OLi4Cu2 octahedra that share a cornercorner with one OLi4Cu2 octahedra, a cornercorner with one OLi3Cu2 square pyramid, corners with two OLi3Cu2 trigonal bipyramids, edges with two equivalent OLi4Cu2 octahedra, edges with three OLi3Cu2 square pyramids, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form OLi3Cu2 trigonal bipyramids that share corners with two OLi4Cu2 octahedra, corners with three OLi3Cu2 square pyramids, corners with two equivalent OLi3Cu2 trigonal bipyramids, edges with two OLi4Cu2 octahedra, and edges with two OLi3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 4–43°. In the sixth O2- site, O2- is bonded to four Li1+ and two Cu+2.33+ atoms to form distorted OLi4Cu2 octahedra that share a cornercorner with one OLi4Cu2 octahedra, corners with two OLi3Cu2 square pyramids, a cornercorner with one OLi3Cu2 trigonal bipyramid, edges with two equivalent OLi4Cu2 octahedra, edges with two OLi3Cu2 square pyramids, and edges with three OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°.