Materials Data on ThV2PbO8 by Materials Project

Abstract

ThV2PbO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.65 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.77 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-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. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+, one V5+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom.