Materials Data on SnH4S6(NCl)6 by Materials Project
SnCl6(H2(NS)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four H2(NS)3 clusters and two SnCl6 clusters. In each H2(NS)3 cluster, there are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N+1.67+ site, N+1.67+ 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. In the third N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N+1.67+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.67+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+1.67+ atoms. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.47–2.50 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.