DOI: 10.17188/1680099
title: Materials Data on Li9Mn2Co5O16 by Materials Project

description: Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 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 six 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 5–7°. There are four shorter (2.11 Å) and two longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.10–2.28 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 five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.02–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.19–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.03–2.20 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 four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 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 equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.94–2.10 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 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 Co–O bond distances ranging from 1.90–2.14 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.73–2.27 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 0–1°. In the second 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 OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third 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 0–2°. 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 OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. 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 OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°.