Materials Data on V5FePbO11 by Materials Project

Abstract

V5FePbO11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of V–O bond distances ranging from 1.94–2.12 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.02–2.13 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of V–O bond distances ranging from 1.76–2.31 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 2.05–2.31 Å. Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.40+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two V+3.40+, one Fe3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.40+, one Fe3+, and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V+3.40+, one Fe3+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.40+, one Fe3+, and one Pb2+ atom.