Materials Data on LiCoBO3 by Materials Project

Abstract

LiCoBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six equivalent CoO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO5 square pyramids and corners with two equivalent CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. 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 1.39 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 one Li1+, two equivalent Co2+, and one B3+ atom to form distorted corner-sharing OLiCo2B tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one B3+ atom to form distorted OLi2CoB tetrahedra that share corners with eleven OLiCo2B tetrahedra and an edgeedge with one OLi2CoB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one B3+ atom to form distorted OLi2CoB tetrahedra that share corners with eleven OLiCo2B tetrahedra and an edgeedge with one OLi2CoB tetrahedra.