Materials Data on LiGaI3 by Materials Project

Abstract

LiGaI3 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 I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Li–I bond distances ranging from 2.96–3.17 Å. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–I bond distances ranging from 2.99–3.21 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.64 Å) and two longer (2.66 Å) Ga–I bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Ga–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two Li1+ and one Ga2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ga2+ atom. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ga2+ atom.