Materials Data on V3Pb5O12F by Materials Project

Abstract

V3Pb5O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.76 Å) V–O bond length. 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 2.49–2.99 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.61 Å. Both Pb–F bond lengths are 3.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. F1- is bonded to six equivalent Pb2+ atoms to form face-sharing FPb6 octahedra.