Materials Data on Li5CrCl8 by Materials Project

Abstract

Li5CrCl8 crystallizes in the orthorhombic Cmmm 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 six equivalent LiCl6 octahedra, edges with two equivalent CrCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–Cl bond distances ranging from 2.50–2.68 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with two equivalent CrCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are two shorter (2.54 Å) and four longer (2.58 Å) Li–Cl bond lengths. Cr3+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share edges with ten LiCl6 octahedra. All Cr–Cl bond lengths are 2.37 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr3+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Cr3+ atom to form a mixture of edge and corner-sharing ClLi4Cr square pyramids. In the third Cl1- site, Cl1- is bonded to five Li1+ atoms to form a mixture of edge and corner-sharing ClLi5 square pyramids.