Materials Data on Li7Fe3O10 by Materials Project

Abstract

Li7Fe3O10 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three equivalent FeO6 octahedra, edges with two FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.55 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are two shorter (1.99 Å) and four longer (2.01 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent LiO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 1.82–2.09 Å. There are five inequivalent O sites. In the first O site, O is bonded to three Li and three Fe atoms to form a mixture of distorted corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the second O site, O is bonded to three Li and three Fe atoms to form a mixture of distorted corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O site, O is bonded to six Li atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fourth O site, O is bonded to four Li and two Fe atoms to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the fifth O site, O is bonded to five Li and one Fe atom to form a mixture of corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–17°.