Materials Data on PdC4S4(IN4)2 by Materials Project

PdC4S4(N4I)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PdC4S4(N4I)2 ribbons oriented in the (1, 1, 0) direction. Pd2+ is bonded in a 6-coordinate geometry to two equivalent N1- and four S2- atoms. Both Pd–N bond lengths are 2.05 Å. There are two shorter (2.36 Å) and two longer (2.90 Å) Pd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.31 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.83 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.21 Å) and one longer (1.27 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.58 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1- site, N1- is bonded in a distorted bent 150 degrees geometry to one Pd2+ and one C4+ atom. In the fourth N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one I1- atom. The N–I bond length is 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Pd2+, one C4+, and one N1- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Pd2+ and one N1- atom. I1- is bonded in a single-bond geometry to one N1- atom.