Materials Data on SNCl by Materials Project

Abstract

NSCl is beta Sn-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two NSCl clusters. there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent N3+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N3+ and one Cl1- atom. The S–Cl bond length is 2.18 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.