Materials Data on PbWO4 by Materials Project

Abstract

PbWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.84–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.80–2.19 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded to two equivalent W6+ and two Pb2+ atoms to form distorted edge-sharing OPb2W2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms.