Materials Data on LiGaBr3 by Materials Project

Abstract

LiGaBr3 crystallizes in the monoclinic P2_1/m 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 corner-sharing LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Li–Br bond distances ranging from 2.72–2.97 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Li–Br bond distances ranging from 2.82–2.94 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Ga–Br bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Ga–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Li1+ and one Ga2+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga2+ atom.