Materials Data on ZnH16C4S4(N5O3)2 by Materials Project

Abstract

ZnC4H12(N2S)4(H2)2(NO3)2 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight dihydrogen molecules, eight nitric acid molecules, and four ZnC4H12(N2S)4 clusters. In each ZnC4H12(N2S)4 cluster, Zn2+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Zn–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+1.40- and one S2- atom. The C–N bond length is 1.28 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.40- site, N+1.40- 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 third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. In the fourth N+1.40- site, N+1.40- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Zn2+ and one N+1.40- atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one C4+ atom.