Materials Data on PbSeO3 by Materials Project

Abstract

PbSeO3 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 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.18 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one Se4+ atom.