Materials Data on Li3(CuO2)2 by Materials Project

Abstract

Li3Cu2O4 crystallizes in the monoclinic C2 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 a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. 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 two shorter (2.00 Å) and two longer (2.04 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There is two shorter (1.88 Å) and two longer (2.01 Å) Li–O bond length. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 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. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+ and two Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids.