Materials Data on Li2CrCl4 by Materials Project

Abstract

Li2CrCl4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six equivalent LiCl6 octahedra and corners with six equivalent CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are two shorter (2.42 Å) and two longer (2.44 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four equivalent CrCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.51–2.72 Å. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent CrCl6 octahedra, and edges with four equivalent LiCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.39–2.93 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Cr2+ atoms.