Materials Data on C3S4 by Materials Project

Abstract

C3S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 3h,7h-1,2,4,5,6,8-hexathia-s-indacene-3,7-dithione molecules and four C3S4 clusters. In each C3S4 cluster, there are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) C–S bond length. In the second C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.77 Å. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) C–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+2.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+2.67+ and one S2- atom. The S–S bond length is 2.07 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C+2.67+ and one S2- atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C+2.67+ atom.