DOI: 10.17188/1291088
title: Materials Data on Li4(CuO2)3 by Materials Project

description: Li4(CuO2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.05–2.43 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 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share edges with two equivalent LiO5 trigonal bipyramids and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. There are four 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 is one shorter (1.88 Å) and three longer (1.89 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.89 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu+2.67+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLi3Cu2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLi3Cu2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 trigonal bipyramids.