Materials Data on PbWO4 by Materials Project

Abstract

PbWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of W–O bond distances ranging from 1.86–2.14 Å. Pb2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three equivalent Pb2+ atoms. In the third O2- site, O2- is bonded to one W6+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3W tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.