Materials Data on AlS5N5Cl4 by Materials Project

Abstract

AlCl4(NS)5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight AlCl4 clusters and eight NS clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. 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 NS cluster, there are five inequivalent N+2.20+ sites. In the first N+2.20+ site, N+2.20+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the second N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the third N+2.20+ site, N+2.20+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the fourth N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the fifth N+2.20+ site, N+2.20+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+2.20+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two N+2.20+ atoms. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms.