DOI: 10.17188/1296011
title: Materials Data on Li6Fe9CoO20 by Materials Project

description: Li6Fe9CoO20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.04–2.45 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.13–2.21 Å. In the fourth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five FeO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six 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 4–18°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.98 Å) and three longer (1.99 Å) Fe–O bond length. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five 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 8–18°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with four equivalent OLi2Fe2Co square pyramids, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O site, O is bonded in a see-saw-like geometry to one Li and three Fe atoms. In the third O site, O is bonded in a see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with four equivalent OLi3Fe3 octahedra, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the fifth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with five OLi2Fe3 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. In the sixth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with five OLi2Fe3 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. In the seventh O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with four equivalent OLi3Fe3 octahedra, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the tenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with four equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eleventh O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with four equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourteenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with four equivalent OLi3Fe3 octahedra, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 5–9°. In the fifteenth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with five OLi2Fe3 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. In the sixteenth O site, O is bonded to three Li, two equivalent Fe, and one Co atom to form OLi3Fe2Co octahedra that share corners with five OLi2Fe3 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. In the seventeenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with four equivalent OLi3Fe2Co octahedra, edges with four OLi3Fe3 octahedra, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the eighteenth O site, O is bonded in a see-saw-like geometry to one Li, one Fe, and two equivalent Co atoms. In the nineteenth O site, O is bonded in a see-saw-like geometry to one Li, one Fe, and two equivalent Co atoms. In the twentieth O site, O is bonded to two equivalent Li, two equivalent Fe, and one Co atom to form OLi2Fe2Co square pyramids that share a cornercorner with one OLi3Fe2Co octahedra, corners with four equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 1°.