Materials Data on ZnH16C6S2(N2Cl)2 by Materials Project

Abstract

ZnC6H16S2(N2Cl)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZnC6H16S2(N2Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Zn–S bond lengths are 2.36 Å. Both Zn–Cl bond lengths are 2.31 Å. There are three inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.73 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C 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 C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a water-like geometry to one Zn2+ and one C atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.