Materials Data on GePbS3 by Materials Project

Abstract

PbGeS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbGeS3 sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.75–3.04 Å. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms.