Materials Data on CdC2(SN)2 by Materials Project

Abstract

CdC2(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to two N3- and four S2- atoms to form a mixture of distorted edge and corner-sharing CdS4N2 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.25 Å) and one longer (2.26 Å) Cd–N bond lengths. There are a spread of Cd–S bond distances ranging from 2.77–2.90 Å. There are two inequivalent C4+ sites. In the first C4+ site, 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 1.64 Å. In the second C4+ site, 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 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Cd2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom.