Materials Data on Li6MgBr8 by Materials Project
Li6MgBr8 crystallizes in the cubic Fm-3m 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 two equivalent MgBr6 octahedra, and edges with eight equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–Br bond lengths are 2.77 Å. Mg2+ is bonded to six equivalent Br1- atoms to form MgBr6 octahedra that share edges with twelve equivalent LiBr6 octahedra. All Mg–Br bond lengths are 2.69 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six equivalent Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent BrLi6 octahedra and edges with twelve equivalent BrLi4Mg square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent Li1+ and one Mg2+ atom to form BrLi4Mg square pyramids that share corners with nine equivalent BrLi4Mg square pyramids, edges with four equivalent BrLi6 octahedra, and edges with four equivalent BrLi4Mg square pyramids.