Materials Data on Li4Fe5(CoO6)2 by Materials Project

Abstract

Li4Fe5(CoO6)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with three 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 1.98–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with three FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three FeO6 octahedra, edges with two CoO6 octahedra, edges with three FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.90–2.34 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 2.07–2.29 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Fe3+, and one Co+2.50+ atom to form OLi2Fe2Co square pyramids that share corners with three OLi3Fe2Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with six OLi3Fe2Co octahedra, and edges with two OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. In the second O2- site, O2- is bonded to one Li1+, three Fe3+, and one Co+2.50+ atom to form OLiFe3Co square pyramids that share corners with three OLi2Fe3Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with six OLi2Fe3Co octahedra, and edges with two OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. In the third O2- site, O2- is bonded to one Li1+, three Fe3+, and one Co+2.50+ atom to form OLiFe3Co square pyramids that share corners with three OLi2Fe3Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with six OLi3Fe2Co octahedra, and edges with two OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the fourth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Co+2.50+ atom to form OLi2Fe2Co square pyramids that share corners with three OLi3Fe2Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with six OLi3Fe2Co octahedra, and edges with two OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. In the fifth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co+2.50+ atom to form OLi3Fe2Co octahedra that share corners with three OLi2Fe3Co octahedra, corners with three OLiFe3Co square pyramids, edges with six OLi2Fe3Co octahedra, and edges with six OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co+2.50+ atom to form OLi2Fe3Co octahedra that share corners with three OLi3Fe2Co octahedra, corners with three OLi2Fe2Co square pyramids, edges with six OLi3Fe2Co octahedra, and edges with six OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co+2.50+ atom to form distorted OLi3Fe2Co octahedra that share corners with three OLi2Fe3Co octahedra, corners with three OLiFe3Co square pyramids, edges with six OLi3Fe2Co octahedra, and edges with six OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the eighth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co+2.50+ atom to form OLi3Fe2Co octahedra that share corners with three OLi3Fe2Co octahedra, corners with three OLi2Fe2Co square pyramids, edges with seven OLi3Fe2Co octahedra, and edges with five OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co+2.50+ atom to form OLi2Fe3Co octahedra that share corners with three OLi2Fe3Co octahedra, corners with three OLiFe3Co square pyramids, edges with seven OLi3Fe2Co octahedra, and edges with five OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co+2.50+ atom to form OLi2Fe3Co octahedra that share corners with three OLi3Fe2Co octahedra, corners with three OLi2Fe2Co square pyramids, edges with six OLi2Fe3Co octahedra, and edges with six OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the eleventh O2- site, O2- is bonded to two Li1+, two Fe3+, and one Co+2.50+ atom to form OLi2Fe2Co square pyramids that share corners with three OLi2Fe3Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with five OLi3Fe2Co octahedra, and edges with three OLiFe3Co square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the twelfth O2- site, O2- is bonded to one Li1+, three Fe3+, and one Co+2.50+ atom to form OLiFe3Co square pyramids that share corners with three OLi3Fe2Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with five OLi2Fe3Co octahedra, and edges with three OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 3–13°.