Materials Data on V6PbO15 by Materials Project

Abstract

V6PbO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six 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 a cornercorner with one PbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.69–2.18 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.29 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.21 Å. In the fourth V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.38 Å. In the fifth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.98 Å. Pb2+ is bonded to seven O2- atoms to form distorted PbO7 pentagonal bipyramids that share a cornercorner with one VO6 octahedra and edges with two equivalent PbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Pb–O bond distances ranging from 2.41–2.80 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms.