DOI: 10.17188/1302557
title: Materials Data on Li4Mn2Co5O12 by Materials Project

description: Li4Mn2Co5O12 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 MnO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with three LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.00–2.34 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 MnO6 octahedra, corners with three CoO6 octahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.03–2.19 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 MnO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 1.99–2.32 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are five inequivalent Co+2.20+ sites. In the first Co+2.20+ site, Co+2.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Co–O bond distances ranging from 1.97–2.10 Å. In the second Co+2.20+ site, Co+2.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, edges with two CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Co–O bond distances ranging from 1.91–2.01 Å. In the third Co+2.20+ site, Co+2.20+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Co–O bond distances ranging from 2.02–2.17 Å. In the fourth Co+2.20+ site, Co+2.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Co–O bond distances ranging from 2.03–2.16 Å. In the fifth Co+2.20+ site, Co+2.20+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Co–O bond distances ranging from 2.03–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+4.50+, and two Co+2.20+ atoms to form OLi2MnCo2 square pyramids that share corners with three OLi3MnCo2 octahedra, corners with six OLiMnCo3 square pyramids, edges with six OLi3MnCo2 octahedra, and edges with two OLi2MnCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and three Co+2.20+ atoms to form OLiMnCo3 square pyramids that share corners with three OLi2MnCo3 octahedra, corners with six OLiMnCo3 square pyramids, edges with six OLi2MnCo3 octahedra, and edges with two OLiMnCo3 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the third O2- site, O2- is bonded to two Li1+, one Mn+4.50+, and two Co+2.20+ atoms to form OLi2MnCo2 square pyramids that share corners with three OLi3MnCo2 octahedra, corners with six OLiMnCo3 square pyramids, edges with six OLi2MnCo3 octahedra, and edges with two OLi2MnCo2 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and three Co+2.20+ atoms to form OLiMnCo3 square pyramids that share corners with three OLi2MnCo3 octahedra, corners with six OLiMnCo3 square pyramids, edges with six OLi2MnCo3 octahedra, and edges with two OLiMnCo3 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. In the fifth O2- site, O2- is bonded to two Li1+, one Mn+4.50+, and three Co+2.20+ atoms to form OLi2MnCo3 octahedra that share corners with three OLi3MnCo2 octahedra, corners with three OLi2MnCo2 square pyramids, edges with six OLi3MnCo2 octahedra, and edges with six OLiMnCo3 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.20+ atoms to form OLi3MnCo2 octahedra that share corners with three OLi2MnCo3 octahedra, corners with three OLiMnCo3 square pyramids, edges with six OLi2MnCo3 octahedra, and edges with six OLi2MnCo2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.20+ atoms to form OLi3MnCo2 octahedra that share corners with three OLi3MnCo2 octahedra, corners with three OLi2MnCo2 square pyramids, edges with seven OLi2MnCo3 octahedra, and edges with five OLi2MnCo2 square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.20+ atoms to form OLi3MnCo2 octahedra that share corners with three OLi2MnCo3 octahedra, corners with three OLiMnCo3 square pyramids, edges with six OLi3MnCo2 octahedra, and edges with six OLi2MnCo2 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. In the ninth O2- site, O2- is bonded to two Li1+, one Mn+4.50+, and three Co+2.20+ atoms to form OLi2MnCo3 octahedra that share corners with three OLi2MnCo3 octahedra, corners with three OLiMnCo3 square pyramids, edges with seven OLi2MnCo3 octahedra, and edges with five OLiMnCo3 square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. In the tenth O2- site, O2- is bonded to two Li1+, one Mn+4.50+, and three Co+2.20+ atoms to form OLi2MnCo3 octahedra that share corners with three OLi3MnCo2 octahedra, corners with three OLi2MnCo2 square pyramids, edges with six OLi2MnCo3 octahedra, and edges with six OLiMnCo3 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and three Co+2.20+ atoms to form OLiMnCo3 square pyramids that share corners with three OLi3MnCo2 octahedra, corners with six OLi2MnCo2 square pyramids, edges with five OLi2MnCo3 octahedra, and edges with three OLi2MnCo2 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn+4.50+, and two Co+2.20+ atoms to form OLi2MnCo2 square pyramids that share corners with three OLi2MnCo3 octahedra, corners with six OLi2MnCo2 square pyramids, edges with five OLi3MnCo2 octahedra, and edges with three OLiMnCo3 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°.