Materials Data on Pb3O4 by Materials Project

Abstract

Pb3O4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Pb–O bond distances ranging from 2.39–2.91 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Pb–O bond distances ranging from 2.40–2.89 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. There are two shorter (2.19 Å) and four longer (2.27 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of distorted edge and corner-sharing OPb4 trigonal pyramids. In the second O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of distorted edge and corner-sharing OPb4 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Pb+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Pb+2.67+ atoms.