Materials Data on PbS by Materials Project

Abstract

PbS crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.65–3.27 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.65 Å) and two longer (3.04 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted face-sharing PbS6 pentagonal pyramids. There are two shorter (2.87 Å) and four longer (3.15 Å) Pb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form distorted SPb5 trigonal bipyramids that share corners with three equivalent SPb5 trigonal bipyramids, edges with two equivalent SPb4 tetrahedra, and edges with three equivalent SPb5 trigonal bipyramids. In the second S2- site, S2- is bonded to four Pb2+ atoms to form SPb4 tetrahedra that share corners with two equivalent SPb4 tetrahedra and edges with four equivalent SPb5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 2-coordinate geometry to six Pb2+ atoms.