Materials Data on MoS2N2Cl5 by Materials Project

Abstract

MoNSCl5NS crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,3,2,4-dithiadiazetidine molecule and two MoNSCl5 clusters. In each MoNSCl5 cluster, Mo6+ is bonded in a distorted trigonal bipyramidal geometry to one N+1.50+ and four Cl1- atoms. The Mo–N bond length is 1.79 Å. There are a spread of Mo–Cl bond distances ranging from 2.33–2.37 Å. N+1.50+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a distorted water-like geometry to one N+1.50+ and one Cl1- atom. The S–Cl bond length is 2.06 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.