Materials Data on LiCuBO3 by Materials Project

Abstract

LiCuBO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, and edges with four equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.29 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with six equivalent CuO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.37 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one B3+ atom.