Materials Data on Li2FeBO4 by Materials Project

Abstract

Li2FeBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is one shorter (1.49 Å) and three longer (1.51 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the second O2- site, O2- is bonded to two equivalent 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 equivalent Li1+, one Fe3+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra.