Materials Data on PbO2 by Materials Project

Abstract

PbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.82 Å. In the second Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.77 Å. In the third Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and one O2- atom. The O–O bond length is 2.12 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and one O2- atom. The O–O bond length is 2.14 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and three O2- atoms. The O–O bond length is 2.10 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one O2- atom. In the fifth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.