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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Al(FeO3)4 by Materials Project

La3Al(FeO3)4 crystallizes in the monoclinic Pm 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 2.38–2.70 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.88 Å. In the third 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 2.43–2.91 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of Fe–O bond distances ranging from 1.95–2.47 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are a spread of Al–O bond distances ranging from 1.85–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, two Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to two La3+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded to two La3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLa2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Al by Materials Project

AlLa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Al atoms to form distorted LaLa8Al4 cuboctahedra that share corners with twelve equivalent LaLa8Al4 cuboctahedra, edges with eight equivalent AlLa12 cuboctahedra, edges with sixteen equivalent LaLa8Al4 cuboctahedra, faces with four equivalent AlLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Al4 cuboctahedra. All La–La bond lengths are 3.52 Å. All La–Al bond lengths are 3.52 Å. Al is bonded to twelve equivalent La atoms to form AlLa12 cuboctahedra that share corners with twelve equivalent AlLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Al4 cuboctahedra, faces with six equivalent AlLa12 cuboctahedra, and faces with twelve equivalent LaLa8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Al by Materials Project

AlLa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight equivalent La and four equivalent Al atoms. There are a spread of La–La bond distances ranging from 3.32–3.95 Å. There are two shorter (3.34 Å) and two longer (3.64 Å) La–Al bond lengths. Al is bonded to twelve equivalent La atoms to form a mixture of face and corner-sharing AlLa12 cuboctahedra.

36 MATERIALS SCIENCE↗