Materials Data on Li(CuO)3 by Materials Project

LiCu3O3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are four shorter (2.04 Å) and one longer (2.13 Å) Li–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Cu+1.67+ atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with two equivalent OLiCu4 square pyramids, corners with five equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLi2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+ and four equivalent Cu+1.67+ atoms to form distorted OLiCu4 square pyramids that share corners with four equivalent OLiCu4 square pyramids, corners with four equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLiCu4 square pyramids.