Materials Data on CoH6C2S2N2O3 by Materials Project

Abstract

CoC2H4S2(NO)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two CoC2H4S2(NO)2 sheets oriented in the (1, 0, 0) direction. In each CoC2H4S2(NO)2 sheet, Co2+ is bonded in a distorted octahedral geometry to two equivalent N3-, two equivalent S2-, and two equivalent O2- atoms. Both Co–N bond lengths are 2.01 Å. Both Co–S bond lengths are 2.60 Å. Both Co–O bond lengths are 2.10 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Co2+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a distorted water-like geometry to one Co2+ and one C4+ atom. O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.