Materials Data on Li2FeBO4 by Materials Project

Abstract

Li2FeBO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.66 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent BO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent FeO4 tetrahedra. All B–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra.