Materials Data on CdC7S3N4 by Materials Project

Abstract

CCd(SCN)3C3N crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and two Cd(SCN)3 ribbons oriented in the (0, 1, 0) direction. In each Cd(SCN)3 ribbon, Cd2+ is bonded in a distorted octahedral geometry to three N3- and three S2- atoms. There are a spread of Cd–N bond distances ranging from 2.26–2.31 Å. There are a spread of Cd–S bond distances ranging from 2.79–2.83 Å. There are three inequivalent C+2.29+ sites. In the first C+2.29+ site, C+2.29+ 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. In the second C+2.29+ site, C+2.29+ 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. In the third C+2.29+ site, C+2.29+ 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C+2.29+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C+2.29+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C+2.29+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cd2+ and one C+2.29+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Cd2+ and one C+2.29+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Cd2+ and one C+2.29+ atom.