Materials Data on Li(CuO)3 by Materials Project

Abstract

LiCu3O3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.03 Å) and one longer (2.25 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 O2- atoms. There is one shorter (1.80 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with eight CuO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.04 Å) and one longer (2.37 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with eight CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.03 Å) and one longer (2.24 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two Cu+1.67+ atoms to form distorted OLi4Cu2 octahedra that share corners with four equivalent OLi4Cu2 octahedra, a cornercorner with one OCu5 square pyramid, and edges with eight OLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded to five Cu+1.67+ atoms to form distorted OCu5 square pyramids that share corners with five OLi4Cu2 octahedra, corners with four equivalent OCu5 square pyramids, and edges with four equivalent OCu5 square pyramids. The corner-sharing octahedra tilt angles range from 0–83°. In the third O2- site, O2- is bonded to one Li1+ and five Cu+1.67+ atoms to form OLiCu5 octahedra that share corners with four equivalent OLiCu5 octahedra, corners with four equivalent OCu5 square pyramids, and edges with eight OLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 13°.