Materials Data on Li2FeO3 by Materials Project

Abstract

Li2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 a cornercorner with one LiO6 octahedra, corners with five equivalent FeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.06 Å) and two longer (2.11 Å) Li–O bond lengths. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.06 Å) and four longer (2.08 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 1.77–1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Li and three equivalent Fe atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second 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 0–9°. 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 0–9°.