Materials Data on V3Bi(PbO4)3 by Materials Project

Abstract

Pb3BiV3O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three 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 1.73–1.79 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.77 Å) V–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.85 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.85 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom.