Materials Data on LiCuBO3 by Materials Project

Abstract

LiCuBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent CuO5 square pyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are two shorter (2.06 Å) and three longer (2.08 Å) Cu–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra.