Materials Data on Li3MnCoO5 by Materials Project

Abstract

Li3MnCoO5 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 corners with three equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with five equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.60 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.15 Å) and two longer (2.28 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.13 Å) and two longer (2.18 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with five equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form edge-sharing OLi3Mn3 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with three equivalent OLi4Co2 octahedra and edges with nine OLi5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Mn3+, and one Co4+ atom.