Materials Data on HgS4(NCl)3 by Materials Project

Abstract

HgCl3N3S4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N3S4 clusters and two HgCl3 ribbons oriented in the (1, 0, 0) direction. In each N3S4 cluster, there are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.58 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ atom. In each HgCl3 ribbon, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.42–3.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.