Materials Data on Li3InBr6 by Materials Project

Abstract

Li3InBr6 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 six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent InBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–Br bond distances ranging from 2.71–2.89 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent InBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent InBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–Br bond distances ranging from 2.73–2.95 Å. In3+ is bonded to six Br1- atoms to form InBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–Br bond distances ranging from 2.70–2.75 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.