Materials Data on U(PbO2)3 by Materials Project

Abstract

Pb3UO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with three PbO6 pentagonal pyramids, and edges with three PbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of U–O bond distances ranging from 2.02–2.24 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.85 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with three PbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Pb–O bond distances ranging from 2.30–2.91 Å. In the third Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with three PbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Pb–O bond distances ranging from 2.35–2.85 Å. In the fourth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent PbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Pb–O bond distances ranging from 2.25–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Pb2+ atoms. In the third O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent U6+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra.