DOI: 10.17188/1290772
title: Materials Data on Al12PbO19 by Materials Project

description: PbAl12O19 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one PbO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.83–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one PbO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.81 Å) and one longer (1.84 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent PbO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.90 Å) and three longer (2.00 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent PbO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.90 Å) and three longer (1.98 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.89 Å) and three longer (1.90 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with twelve AlO6 octahedra and edges with three equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Al–O bond distances ranging from 1.78–2.49 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with six equivalent PbO12 cuboctahedra, edges with six AlO6 octahedra, edges with three equivalent AlO5 trigonal bipyramids, and faces with six AlO6 octahedra. There are three shorter (2.77 Å) and nine longer (2.82 Å) Pb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and two equivalent Pb2+ atoms.