DOI: 10.17188/1697741
title: Materials Data on Li9Mn2Co5O16 by Materials Project

description: Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.02–2.23 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 five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.06–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.11 Å) and four longer (2.19 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.14 Å) and two longer (2.20 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Li–O bond lengths are 2.10 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mn–O bond distances ranging from 1.82–2.06 Å. There are three inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 2.01–2.06 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.01 Å) and two longer (2.06 Å) Co–O bond lengths. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°.