Materials Data on Li2Mn3CoO8 by Materials Project

Abstract

Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (1.95 Å) and one longer (2.10 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 three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (2.06 Å) and three longer (2.07 Å) Li–O bond lengths. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are three shorter (1.94 Å) and one longer (2.06 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.67+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Co trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Mn+3.67+ and one Co3+ atom to form distorted OMn3Co trigonal pyramids that share corners with six OLiMn3 trigonal pyramids and edges with three equivalent OLiMn2Co trigonal pyramids.