Materials Data on PbC2S2(N2Cl)2 by Materials Project
PbC2S2(N2Cl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four PbC2S2(N2Cl)2 ribbons oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Pb–S bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.49–2.85 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.41 Å. The C–S bond length is 1.58 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.29 Å. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. In the fourth N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ and one Cl1- atom. The S–Cl bond length is 3.87 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one N1-, and one Cl1- atom. The S–Cl bond length is 3.22 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two S2- atoms.