Materials Data on Si(PbSe2)2 by Materials Project

Abstract

SiPb2Se4 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 Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.67 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.74 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.30 Å) and one longer (2.31 Å) Si–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom.