Materials Data on Li3CuO2 by Materials Project
Li3CuO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.43 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Cu1+ atom.