Materials Data on Si(PbS2)2 by Materials Project

Abstract

SiPb2S4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.38 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.51 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom.