Materials Data on LiFe2(CoO4)2 by Materials Project

LiFe2(CoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.07–2.12 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 six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There is four shorter (1.89 Å) and two longer (1.92 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two Co atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom.