DOI: 10.17188/1308645
title: Materials Data on Li5Fe5(CoO6)2 by Materials Project

description: Li5Fe5(CoO6)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 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 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 2–7°. There are a spread of Li–O bond distances ranging from 2.08–2.23 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 CoO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.04–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the second 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 seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 1.97–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (2.05 Å) and two longer (2.07 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 2.10–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 2.08–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the second O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fourth O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the sixth O2- site, O2- is bonded to two Li1+, three Fe3+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°.