Materials Data on PbCSNCl by Materials Project

Abstract

PbCNSCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 5-coordinate geometry to two equivalent N3-, three equivalent S2-, and three equivalent Cl1- atoms. Both Pb–N bond lengths are 2.87 Å. There are two shorter (3.17 Å) and one longer (3.20 Å) Pb–S bond lengths. There are one shorter (2.96 Å) and two longer (2.98 Å) Pb–Cl bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. S2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one C4+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pb2+ atoms.