DOI: 10.17188/1284514
title: Materials Data on Li2Co4O5 by Materials Project

description: Li2Co4O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.15 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.40 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. There are nine inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with two equivalent CoO5 square pyramids and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.49 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, edges with three CoO6 octahedra, and edges with five CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.10–2.27 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, edges with seven CoO6 octahedra, and an edgeedge with one CoO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 2.06–2.27 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with ten CoO6 octahedra and edges with two equivalent CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. In the fifth Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with three equivalent CoO6 octahedra, corners with two CoO5 square pyramids, edges with five CoO6 octahedra, and an edgeedge with one CoO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 2.07–2.20 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, edges with seven CoO6 octahedra, and an edgeedge with one CoO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.08–2.25 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, edges with nine CoO6 octahedra, and an edgeedge with one CoO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 2.12–2.23 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, edges with eight CoO6 octahedra, and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 2.12–2.24 Å. In the ninth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.67 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with three equivalent OCo6 octahedra, edges with nine OCo6 octahedra, and edges with two equivalent OLi4Co3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to four Li1+ and three Co2+ atoms to form distorted OLi4Co3 pentagonal bipyramids that share corners with three equivalent OLiCo5 octahedra, edges with three OCo6 octahedra, an edgeedge with one OLi4Co3 pentagonal bipyramid, and faces with two OLi4Co3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–28°. In the third O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with three equivalent OLiCo5 octahedra, edges with nine OCo6 octahedra, and an edgeedge with one OLi4Co3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–5°. In the fourth O2- site, O2- is bonded to one Li1+ and five Co2+ atoms to form OLiCo5 octahedra that share corners with three equivalent OCo6 octahedra, corners with three equivalent OLi4Co3 pentagonal bipyramids, edges with nine OCo6 octahedra, and an edgeedge with one OLi4Co3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–3°. In the fifth O2- site, O2- is bonded to four Li1+ and three Co2+ atoms to form distorted OLi4Co3 pentagonal bipyramids that share corners with three equivalent OCo6 octahedra, edges with three OCo6 octahedra, and faces with two equivalent OLi4Co3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co2+ atoms. In the seventh O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with three equivalent OLiCo5 octahedra, edges with nine OCo6 octahedra, and an edgeedge with one OLi4Co3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–3°. In the eighth O2- site, O2- is bonded to one Li1+ and five Co2+ atoms to form OLiCo5 octahedra that share corners with three equivalent OCo6 octahedra, edges with nine OCo6 octahedra, and edges with two equivalent OLi4Co3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and four Co2+ atoms. In the tenth O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with three equivalent OCo6 octahedra, corners with three equivalent OLi4Co3 pentagonal bipyramids, and edges with nine OCo6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to three Li1+ and four Co2+ atoms.