Materials Data on LiGaCl3 by Materials Project

Abstract

LiGaCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Li–Cl bond distances ranging from 2.56–2.83 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are one shorter (2.27 Å) and two longer (2.28 Å) Ga–Cl bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ga–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ga2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ga2+ atom.