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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al8(Pb3O7)3 by Materials Project

Pb9Al8O21 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and an edgeedge with one PbO8 hexagonal bipyramid. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.79 Å) Al–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.43 Å. In the second Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with six equivalent AlO4 tetrahedra. There are two shorter (2.52 Å) and six longer (2.76 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2PbO4 by Materials Project

PbAl2O4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Al3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al22PbO34 by Materials Project

Al22PbO34 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are fifteen inequivalent Al3+ sites. In the first 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. All Al–O bond lengths are 1.91 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.10 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.10 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.01 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 54–59°. There are a spread of Al–O bond distances ranging from 1.81–1.85 Å. In the ninth 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 (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.74–1.84 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.13 Å. Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.85 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Al3+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12PbO19 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPbO3 by Materials Project

AlPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.92 Å. Pb is bonded to twelve equivalent O atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Pb–O bond lengths are 2.71 Å. O is bonded in a linear geometry to two equivalent Al and four equivalent Pb atoms.

36 MATERIALS SCIENCE↗