Materials Data on Li2Mn(CoO3)2 by Materials Project

Abstract

Li2Mn(CoO3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.06 Å) and two longer (2.08 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six equivalent CoO6 octahedra. There is two shorter (1.93 Å) and four longer (1.97 Å) Mn–O bond length. Co4+ 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 1.96–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of distorted edge and corner-sharing OLi2MnCo2 square pyramids.