Materials Data on H4C2SN4 by Materials Project

Abstract

C2N4H4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl10943191 molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.75 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a water-like geometry to one C4+ and one S2- atom. The N–S bond length is 1.67 Å. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N+2.50- site, N+2.50- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two equivalent H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N+2.50- site, N+2.50- is bonded in a water-like geometry to two C4+ atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. S2- is bonded in a distorted L-shaped geometry to one C4+ and one N+2.50- atom.