Materials Data on Li3FeO4 by Materials Project
Li3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.04–2.10 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 two equivalent FeO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 1.86–2.00 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Li and two equivalent Fe atoms to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to five Li and one Fe atom to form OLi5Fe octahedra that share corners with six equivalent OLi5Fe octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to four Li and two equivalent Fe atoms to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to five Li and one Fe atom to form OLi5Fe octahedra that share corners with six equivalent OLi5Fe octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.