Materials Data on Li2Co(CO3)2 by Materials Project

Abstract

Li2Co(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–82°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one C4+ atom to form a mixture of distorted edge and corner-sharing OLi2CoC trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one C4+ atom.