Materials Data on Li2Fe3O4 by Materials Project

Abstract

Li2Fe3O4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Li1+, two equivalent Fe2+, and four O2- atoms. Both Li–Li bond lengths are 1.80 Å. Both Li–Fe bond lengths are 2.10 Å. There is two shorter (1.84 Å) and two longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are two shorter (2.06 Å) and four longer (2.31 Å) Li–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are four shorter (2.21 Å) and two longer (2.28 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.09 Å) and four longer (2.37 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are four shorter (2.16 Å) and two longer (2.25 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and five Fe2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLi2Fe5 pentagonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Li1+ and four Fe2+ atoms.