Materials Data on Li4Fe3O8 by Materials Project
Li4Fe3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent O atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent FeO6 octahedra. All Li–O bond lengths are 2.03 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are two shorter (2.06 Å) and four longer (2.24 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are four shorter (1.93 Å) and two longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Li and three equivalent Fe atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve equivalent OLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to three Li and two equivalent Fe atoms to form OLi3Fe2 square pyramids that share corners with nine equivalent OLi3Fe2 square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi3Fe2 square pyramids.