Materials Data on AgH4CSN2Cl by Materials Project

Abstract

AgCN2H4SCl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgCN2H4SCl sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent Cl1- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.07 Å. There are one shorter (2.56 Å) and one longer (3.37 Å) Ag–Cl bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 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 (1.01 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 to three equivalent Ag1+ and one C4+ atom to form distorted corner-sharing SAg3C tetrahedra. Cl1- is bonded in a single-bond geometry to two equivalent Ag1+ atoms.