DOI: 10.17188/1293510
title: Materials Data on Li3Fe3CoO8 by Materials Project

description: Li3Fe3CoO8 crystallizes in the monoclinic Cm 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 corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.15–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Fe3+, and one Co4+ atom to form OLi2Fe2Co square pyramids that share corners with nine OLi2Fe2Co square pyramids, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe2Co square pyramids. In the second O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with three equivalent OLi3Fe2Co octahedra, corners with three equivalent OLi2Fe3 square pyramids, an edgeedge with one OLi3Fe2Co octahedra, and edges with eleven OLi2Fe2Co square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Co4+ atom to form OLi2Fe2Co square pyramids that share corners with three equivalent OLi3Fe2Co octahedra, corners with six OLi2Fe3 square pyramids, edges with three OLi3Fe3 octahedra, and edges with five OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co4+ atom to form OLi3Fe2Co octahedra that share corners with three equivalent OLi3Fe3 octahedra, corners with three equivalent OLi2Fe2Co square pyramids, an edgeedge with one OLi3Fe3 octahedra, and edges with eleven OLi2Fe2Co square pyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Fe3+ atoms to form OLi2Fe3 square pyramids that share corners with three equivalent OLi3Fe3 octahedra, corners with six OLi2Fe2Co square pyramids, edges with three OLi3Fe3 octahedra, and edges with five OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Co4+ atom to form OLi2Fe2Co square pyramids that share corners with nine OLi2Fe2Co square pyramids, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe2Co square pyramids.