Materials Data on NiH12C2(SN3)2 by Materials Project

Abstract

NiC2H12(N3S)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NiC2H12(N3S)2 clusters. Ni2+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–N bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a linear geometry to one Ni2+ and one C4+ atom. There are three 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. S2- is bonded in a single-bond geometry to one C4+ atom.