Materials Data on LiAlS3(Cl2O3)2 by Materials Project

Abstract

Li(SO2)3AlCl4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four AlCl4 clusters and two Li(SO2)3 ribbons oriented in the (1, 0, 0) direction. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each Li(SO2)3 ribbon, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom.