Materials Data on Li2Fe3(CoO4)3 by Materials Project

Li2Fe3(CoO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six FeO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.07–2.31 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 five equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 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 CoO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. 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 is four shorter (1.90 Å) and two longer (1.91 Å) Co–O bond length. There are six 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 to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OLi2Fe2Co square pyramid, corners with two equivalent OLiFe2Co trigonal pyramids, and edges with two equivalent OLi2Fe2Co square pyramids. In the third O site, O is bonded in a see-saw-like geometry to one Li, one Fe, and two equivalent Co atoms. In the fourth O site, O is bonded in a see-saw-like geometry to one Li, one Fe, and two Co atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Co atom. In the sixth O site, O is bonded to two equivalent Li, two Fe, and one Co atom to form OLi2Fe2Co square pyramids that share a cornercorner with one OLi2Fe2Co square pyramid, a cornercorner with one OLiFe2Co trigonal pyramid, an edgeedge with one OLi2Fe2Co square pyramid, and edges with two equivalent OLiFe2Co trigonal pyramids.