Materials Data on Li3InBr6 by Materials Project

Abstract

Li3InBr6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Br1- atoms to form distorted LiBr6 octahedra that share corners with three equivalent InBr6 octahedra, corners with six equivalent LiBr6 octahedra, edges with three equivalent LiBr6 octahedra, and a faceface with one InBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are three shorter (2.68 Å) and three longer (3.01 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share corners with twelve equivalent LiBr6 octahedra and edges with three equivalent InBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. All Li–Br bond lengths are 2.81 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with three equivalent LiBr6 octahedra, and faces with two equivalent LiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. All In–Br bond lengths are 2.72 Å. Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.