Materials Data on AlS2NCl6 by Materials Project

Abstract

AlCl4NS2Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four AlCl4 clusters and four NS2Cl2 clusters. 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 NS2Cl2 cluster, N1- is bonded in a bent 150 degrees geometry to two S2+ atoms. Both N–S bond lengths are 1.54 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a water-like geometry to one N1- and one Cl1- atom. The S–Cl bond length is 2.03 Å. In the second S2+ site, S2+ is bonded in a water-like geometry to one N1- and one Cl1- atom. The S–Cl bond length is 2.02 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.