DOI: 10.17188/1317246
title: Materials Data on Li4Fe3(CoO4)3 by Materials Project

description: Li4Fe3(CoO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 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 7–12°. There are a spread of Li–O bond distances ranging from 2.13–2.21 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 LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are two shorter (2.01 Å) and four longer (2.04 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 two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four 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 7–10°. There is two shorter (1.93 Å) and four longer (1.96 Å) Co–O bond length. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two CoO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, two Fe3+, and one Co+3.67+ atom to form OLi2Fe2Co square pyramids that share a cornercorner with one OLi3Fe2Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with two equivalent OLi3Fe2Co octahedra, and edges with five OLi2Fe2Co square pyramids. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and two Co+3.67+ atoms to form OLi2FeCo2 square pyramids that share corners with eight OLi2Fe2Co square pyramids, edges with four equivalent OLi3Fe2Co octahedra, and edges with three OLi2Fe2Co square pyramids. In the fourth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co+3.67+ atom to form OLi3Fe2Co octahedra that share corners with four equivalent OLi3Fe2Co octahedra, corners with two OLi2Fe2Co square pyramids, and edges with ten OLi2Fe2Co square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two Li1+, two equivalent Fe3+, and one Co+3.67+ atom to form OLi2Fe2Co square pyramids that share a cornercorner with one OLi3Fe2Co octahedra, corners with six OLi2Fe2Co square pyramids, edges with two equivalent OLi3Fe2Co octahedra, and edges with five OLi2Fe2Co square pyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth O2- site, O2- is bonded to two Li1+, one Fe3+, and two equivalent Co+3.67+ atoms to form OLi2FeCo2 square pyramids that share corners with five OLi2Fe2Co square pyramids, edges with two equivalent OLi3Fe2Co octahedra, and edges with six OLi2Fe2Co square pyramids.