Materials Data on PbO2 by Materials Project

Abstract

PbO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Pb3O4 sheet oriented in the (0, 0, 1) direction. In the Pb3O4 sheet, there are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Pb–O bond lengths. In the second 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 2.30–2.44 Å. In the third Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted edge-sharing PbO6 pentagonal pyramids. There are a spread of Pb–O bond distances ranging from 2.22–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb4+ atoms. In the third O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.