Materials Data on ThV2PbO8 by Materials Project

Abstract

ThV2PbO8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.48 Å) Th–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent PbO8 hexagonal bipyramids. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share edges with two equivalent PbO8 hexagonal bipyramids. All V–O bond lengths are 1.75 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent VO4 tetrahedra and edges with two equivalent VO4 tetrahedra. There are four shorter (2.52 Å) and four longer (2.65 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom.