DOI: 10.17188/1704977
title: Materials Data on Fe12PbO19 by Materials Project

description: PbFe12O19 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.04 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.93 Å) and three longer (1.95 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent PbO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one PbO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one PbO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with six equivalent PbO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.83–3.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ and two equivalent Pb2+ atoms.