Materials Data on V2Fe2Pb(O4F)2 by Materials Project
V2Fe2Pb(O4F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PbO6 octahedra and corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.02 Å) and two longer (2.06 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.99 Å. Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with four equivalent FeO4F2 octahedra and corners with six equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are four shorter (2.59 Å) and two longer (2.63 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Fe3+, and one Pb2+ atom. F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.