Materials Data on PPbSe3 by Materials Project

Abstract

PbPSe3 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 Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.42 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Pb2+ and one P4+ atom.