DOI: 10.17188/1294084
title: Materials Data on Li6Fe5CoO12 by Materials Project

description: Li6Fe5CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–52°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve equivalent LiO6 octahedra, edges with six equivalent FeO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are four shorter (2.05 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with twelve LiO6 octahedra, edges with six FeO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. All Co–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form a mixture of corner and edge-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°.