Materials Data on V2PbO6 by Materials Project

Abstract

PbV2O6 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.86 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.69 Å) and two longer (1.84 Å) V–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (3.10 Å) Pb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two V5+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom.