Materials Data on Li2MnBr4 by Materials Project

Abstract

Li2MnBr4 crystallizes in the triclinic P1 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 six LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Li–Br bond distances ranging from 2.72–2.79 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–Br bond distances ranging from 2.72–2.79 Å. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with four equivalent MnBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–Br bond distances ranging from 2.60–2.83 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of edge and corner-sharing BrLi4Mn square pyramids. In the second Br1- site, Br1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of edge and corner-sharing BrLi4Mn square pyramids. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms.