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DOE OSTI2020

Materials Data on LaAlO3 by Materials Project

LaAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al–O bond lengths are 1.92 Å. O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlO3 by Materials Project

LaAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All La–O bond lengths are 2.69 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.91 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlO3 by Materials Project

LaAlO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.05 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra, corners with two equivalent AlO5 trigonal bipyramids, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–O bond distances ranging from 1.78–1.90 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, a cornercorner with one AlO5 trigonal bipyramid, and edges with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.90–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form distorted corner-sharing OLa3Al tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl12O19 by Materials Project

LaAl12O19 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La2+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, edges with six AlO6 octahedra, edges with three equivalent AlO5 trigonal bipyramids, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.88 Å. There are twelve 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 LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.86–2.02 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 LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent LaO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.88–2.01 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 54–58°. There are a spread of Al–O bond distances ranging from 1.83–1.85 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent LaO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Al–O bond distances ranging from 1.89–1.99 Å. In the sixth 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°. All Al–O bond lengths are 1.85 Å. 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 LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–62°. 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 six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. In the ninth 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 LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the tenth 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 LaO12 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 1.85–2.00 Å. In the eleventh 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 LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the twelfth 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 LaO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. There are nineteen 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 to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate 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 3-coordinate geometry to one La2+ and three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La2+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one La2+ and three Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlO3 by Materials Project

LaAlO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.69 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with six AlO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.39–2.55 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–72°. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LaO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlO3 by Materials Project

LaAlO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.76 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.98 Å. In the third La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with four AlO4 tetrahedra, an edgeedge with one LaO7 hexagonal pyramid, and edges with two AlO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.36–2.67 Å. In the fourth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with four AlO4 tetrahedra, an edgeedge with one LaO7 hexagonal pyramid, and edges with two AlO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.67 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid, corners with two AlO4 tetrahedra, and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two LaO7 hexagonal pyramids, corners with two AlO4 tetrahedra, and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two LaO7 hexagonal pyramids, corners with two AlO4 tetrahedra, and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid, corners with two AlO4 tetrahedra, and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Al5O12 by Materials Project

La3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.61 Å) La–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Al–O bond lengths are 1.81 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.98 Å. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlO3 by Materials Project

LaAlO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.50–2.92 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. All Al–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3AlO by Materials Project

La3AlO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a linear geometry to four equivalent Al and two equivalent O atoms. All La–Al bond lengths are 3.56 Å. Both La–O bond lengths are 2.52 Å. Al is bonded to twelve equivalent La atoms to form AlLa12 cuboctahedra that share corners with twelve equivalent AlLa12 cuboctahedra, faces with six equivalent AlLa12 cuboctahedra, and faces with eight equivalent OLa6 octahedra. O is bonded to six equivalent La atoms to form OLa6 octahedra that share corners with six equivalent OLa6 octahedra and faces with eight equivalent AlLa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl12O19 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlO3 by Materials Project

LaAlO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–2.86 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. All Al–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl3O6 by Materials Project

LaAl3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.81 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗