Materials Data on Li3Co3CuO8 by Materials Project

Abstract

Li3Co3CuO8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are two shorter (2.13 Å) and four longer (2.16 Å) Li–O bond lengths. Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (2.01 Å) and two longer (2.03 Å) Co–O bond lengths. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent CoO6 octahedra. All Cu–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Co+3.67+, and one Cu2+ atom to form OLi2Co2Cu square pyramids that share corners with nine equivalent OLi2Co2Cu square pyramids, edges with four equivalent OLi3Co3 octahedra, and edges with four equivalent OLi2Co2Cu square pyramids. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.67+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve equivalent OLi2Co2Cu square pyramids. The corner-sharing octahedral tilt angles are 0°.