Materials Data on Li2CoBO4 by Materials Project

Abstract

Li2CoBO4 is lead oxide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.50 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Co3+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one B3+ atom to form corner-sharing OLi2CoB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one B3+ atom to form distorted corner-sharing OLi2CoB tetrahedra.