Materials Data on PbS by Materials Project

Abstract

PbS crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (1, 0, 0) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.61 Å) and two longer (2.71 Å) Pb–S bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three S2- atoms. There are one shorter (2.66 Å) and two longer (2.82 Å) Pb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pb2+ atoms to form distorted edge-sharing SPb4 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Pb2+ atoms.