Materials Data on LiBO4 by Materials Project

Abstract

LiBO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.45 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one B atom.