Materials Data on LiFe5O8 by Materials Project

Abstract

LiFe5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Li–O bond lengths are 2.11 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.92 Å) and one longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms.