Materials Data on V3Pb5O12 by Materials Project

Abstract

V3Pb5O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.75–1.79 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.91 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 2.49–3.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.67+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three Pb2+ atoms.