Materials Data on V2Pb4O9 by Materials Project

Abstract

V2Pb4O9 crystallizes in the orthorhombic Pnma 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 is one shorter (1.74 Å) and three longer (1.75 Å) V–O bond length. 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 1.73–1.76 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are six 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 2.28–2.71 Å. In the second 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 2.32–2.87 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.38 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.94 Å. In the fifth 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 2.40–2.91 Å. In the sixth 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 2.35–2.79 Å. There are eleven 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 distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one Pb2+ atom. 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 one V5+ and two Pb2+ atoms. 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 to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond 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 one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms.