Materials Data on PbWO4 by Materials Project

Abstract

PbWO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.36 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.37 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 2.52–2.81 Å. In the second 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 2.52–2.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two W6+ and two Pb2+ atoms.