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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Sm(FeO3)4 by Materials Project

SmLa3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.72 Å. 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 2.41–2.74 Å. In the second 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 2.40–2.78 Å. In the third 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 2.40–2.79 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Fe3+ atoms. 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 in a 5-coordinate geometry to one Sm3+, two La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLaSmFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLaSmFe2 tetrahedra. In the seventh O2- site, O2- is bonded to two La3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two La3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sm by Materials Project

SmLa3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve La atoms to form SmLa12 cuboctahedra that share corners with four equivalent SmLa12 cuboctahedra, corners with eight equivalent LaLa8Sm4 cuboctahedra, edges with eight equivalent SmLa12 cuboctahedra, edges with sixteen equivalent LaLa8Sm4 cuboctahedra, faces with four equivalent SmLa12 cuboctahedra, and faces with fourteen LaLa8Sm4 cuboctahedra. There are four shorter (3.71 Å) and eight longer (3.73 Å) Sm–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Sm and eight La atoms to form LaLa8Sm4 cuboctahedra that share corners with twelve equivalent LaLa8Sm4 cuboctahedra, edges with eight equivalent SmLa12 cuboctahedra, edges with sixteen LaLa8Sm4 cuboctahedra, faces with four equivalent SmLa12 cuboctahedra, and faces with fourteen LaLa8Sm4 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.73 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Sm and eight equivalent La atoms to form LaLa8Sm4 cuboctahedra that share corners with four equivalent LaLa8Sm4 cuboctahedra, corners with eight equivalent SmLa12 cuboctahedra, edges with twenty-four LaLa8Sm4 cuboctahedra, faces with six equivalent SmLa12 cuboctahedra, and faces with twelve LaLa8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗