Materials Data on WS2(NCl)3 by Materials Project

Abstract

WS2(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four WS2(NCl)3 clusters. W6+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The W–N bond length is 1.80 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.39 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.61 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one W6+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.