Materials Data on CdC12(S2N3)2 by Materials Project

Abstract

(C)4Cd(SCN)4(C2N)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two aziridine molecules; four methane molecules; and one Cd(SCN)4 ribbon oriented in the (1, 0, 0) direction. In the Cd(SCN)4 ribbon, Cd2+ is bonded in a distorted octahedral geometry to four N3- and two equivalent S2- atoms. There are two shorter (2.25 Å) and two longer (2.85 Å) Cd–N bond lengths. Both Cd–S bond lengths are 2.46 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.61 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.27 Å. The C–S bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C2+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one C2+ atom.