Materials Data on Li2MgCo3O8 by Materials Project

Abstract

Li2MgCo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.18–2.24 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CoO6 octahedra. There are two shorter (1.98 Å) and four longer (2.02 Å) Mg–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MgO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There is four shorter (1.87 Å) and two longer (1.94 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Co4+ atoms to form OLi2Co3 square pyramids that share corners with five equivalent OLi2Co3 square pyramids and edges with four equivalent OLi2MgCo2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Co4+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+, one Mg2+, and two equivalent Co4+ atoms to form OLi2MgCo2 square pyramids that share corners with five equivalent OLi2MgCo2 square pyramids and edges with four equivalent OLi2Co3 square pyramids.