Materials Data on SbPb3S4 by Materials Project

Abstract

PbSbS2(PbS)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (0, 0, 1) direction and one PbSbS2 sheet oriented in the (0, 0, 1) direction. In the PbS sheet, there are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.73–3.05 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.75–3.10 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb+3.33+ atoms to form a mixture of edge and corner-sharing SPb5 square pyramids. In the second S2- site, S2- is bonded in a single-bond geometry to five Pb+3.33+ atoms. In the PbSbS2 sheet, Pb+3.33+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.70–3.04 Å. Sb2- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Pb+3.33+ and two equivalent Sb2- atoms. In the second S2- site, S2- is bonded in a single-bond geometry to four equivalent Pb+3.33+ and one Sb2- atom.