Materials Data on LiCuBO3 by Materials Project

Abstract

LiCuBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share corners with five equivalent OLi2CuB trigonal pyramids and an edgeedge with one OLiCu2B tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted OLi2CuB trigonal pyramids that share corners with five equivalent OLiCu2B tetrahedra and an edgeedge with one OLi2CuB trigonal pyramid.