Materials Data on VS2N3Cl2 by Materials Project

Abstract

VN3S2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one VN3S2Cl2 cluster. V5+ is bonded in a 5-coordinate geometry to one N+0.33+ and three Cl1- atoms. The V–N bond length is 1.74 Å. There are a spread of V–Cl bond distances ranging from 2.26–2.53 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. In the second N+0.33+ site, N+0.33+ is bonded in a 2-coordinate geometry to one V5+ and one S2- atom. The N–S bond length is 1.59 Å. In the third N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent V5+ atoms.