Materials Data on Li2FeBr4 by Materials Project

Abstract

Li2FeBr4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent FeBr6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.74 Å) and two longer (2.75 Å) Li–Br bond lengths. Fe2+ is bonded to six Br1- atoms to form FeBr6 octahedra that share edges with two equivalent FeBr6 octahedra and edges with eight equivalent LiBr6 octahedra. There are two shorter (2.64 Å) and four longer (2.65 Å) Fe–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Li1+ and one Fe2+ atom to form a mixture of edge and corner-sharing BrLi4Fe square pyramids. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Fe2+ atoms.