DOI: 10.17188/1708009
title: Materials Data on Li7Mn4CoO12 by Materials Project

description: Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m 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, a cornercorner with one CoO6 octahedra, corners with four MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.16–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the fourth 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 octahedra tilt angles range from 9–15°. There are four shorter (2.10 Å) and two longer (2.19 Å) Li–O bond lengths. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.82–2.11 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six 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 5–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.94 Å) and two longer (2.19 Å) Co–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+3.25+ atom to form distorted OLi5Mn octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+3.25+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn+3.25+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.