Materials Data on Li4MnCo5O12 by Materials Project

Abstract

Li4MnCo5O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.07 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six equivalent CoO6 octahedra. There is two shorter (1.94 Å) and four longer (1.97 Å) Mn–O bond length. There are three inequivalent Co+2.60+ sites. In the first Co+2.60+ site, Co+2.60+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the second Co+2.60+ site, Co+2.60+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the third Co+2.60+ site, Co+2.60+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn7+, and two equivalent Co+2.60+ atoms to form distorted OLi2MnCo2 trigonal bipyramids that share corners with two equivalent OLi2Co3 square pyramids, corners with three equivalent OLi2MnCo2 trigonal bipyramids, an edgeedge with one OLi2Co3 square pyramid, and edges with four equivalent OLi2MnCo2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Co+2.60+ atoms to form distorted OLi2Co3 square pyramids that share corners with three equivalent OLi2Co3 square pyramids, corners with two equivalent OLi2MnCo2 trigonal bipyramids, edges with four equivalent OLi2Co3 square pyramids, and an edgeedge with one OLi2MnCo2 trigonal bipyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.60+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+ and two equivalent Co+2.60+ atoms.