Materials Data on Li2FeCl4 by Materials Project

Abstract

Li2FeCl4 is Spinel-like structured and crystallizes in the orthorhombic Imma 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 LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four equivalent FeCl6 octahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Li–Cl bond lengths. In the second 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 FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.39 Å) and two longer (2.42 Å) Li–Cl bond lengths. Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent FeCl6 octahedra, and edges with four equivalent LiCl6 octahedra. There are two shorter (2.43 Å) and four longer (2.52 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Fe2+ atoms. In the second Cl1- site, Cl1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Fe trigonal pyramids.