Materials Data on ZnH8C2(SN3)2 by Materials Project

Abstract

ZnC2H8(N3S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC2H8(N3S)2 clusters. Zn2+ is bonded in an octahedral geometry to six N+2.33- atoms. There are a spread of Zn–N bond distances ranging from 2.13–2.34 Å. C4+ is bonded in a distorted linear geometry to one N+2.33- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.33- site, N+2.33- is bonded in a water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. S2- is bonded in a single-bond geometry to one C4+ atom.