Materials Data on Li2CoCl4 by Materials Project

Abstract

Li2CoCl4 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with four equivalent CoCl6 octahedra, edges with two equivalent CoCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There is two shorter (1.99 Å) and four longer (2.00 Å) Li–Cl bond length. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, edges with four equivalent CoCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (1.97 Å) and four longer (2.10 Å) Li–Cl bond lengths. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with four equivalent LiCl6 octahedra, edges with two equivalent CoCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are four shorter (2.08 Å) and two longer (2.13 Å) Co–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Li1+ and one Co2+ atom to form a mixture of edge and corner-sharing ClLi4Co square pyramids. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Co2+ atoms.