Materials Data on NiH16C4S4(N4Cl)2 by Materials Project

Abstract

NiC4H16S4(N4Cl)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of two NiC4H16S4(N4Cl)2 clusters. Ni2+ is bonded in an octahedral geometry to four equivalent S2- and two Cl1- atoms. All Ni–S bond lengths are 2.45 Å. There are one shorter (2.41 Å) and one longer (2.54 Å) Ni–Cl bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ni2+ atom.