Materials Data on PPbS3 by Materials Project

Abstract

PbPS3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.25 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.28 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom.