Materials Data on V3Pb2O9 by Materials Project

Abstract

Pb2V3O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.64–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.67+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.67+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V+4.67+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three Pb2+ atoms.