Materials Data on CuH4C2S2N2Cl by Materials Project

Abstract

CuC2N2H4S2Cl crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CuC2N2H4S2Cl ribbons oriented in the (1, 0, 0) direction. Cu1+ is bonded to three S2- and one Cl1- atom to form distorted corner-sharing CuS3Cl tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.66 Å. The Cu–Cl bond length is 2.33 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted bent 120 degrees geometry to one N3- and one S2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.70 Å. In the second C3+ site, C3+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.69 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C3+ 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 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one C3+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu1+ atom.