Materials Data on CdC2S2(IN2)2 by Materials Project

Abstract

CdC2S2(N2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CdC2S2(N2I)2 sheet oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 4-coordinate geometry to one N1-, one S2-, and two I1- atoms. The Cd–N bond length is 2.27 Å. The Cd–S bond length is 2.49 Å. There are one shorter (2.97 Å) and one longer (3.02 Å) Cd–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1- and one S2- atom. There is one shorter (1.27 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.79 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one I1- atom. The N–I bond length is 2.17 Å. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one I1- atom. The N–I bond length is 2.64 Å. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one Cd2+, one C4+, and one S2- atom. The N–S bond length is 1.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N1- atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Cd2+ and one N1- atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to one Cd2+ and one N1- atom.