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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaSm3 by Materials Project

Sm3La is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight equivalent Sm and four equivalent La atoms to form SmLa4Sm8 cuboctahedra that share corners with four equivalent LaSm12 cuboctahedra, corners with fourteen equivalent SmLa4Sm8 cuboctahedra, edges with six equivalent LaSm12 cuboctahedra, edges with twelve equivalent SmLa4Sm8 cuboctahedra, faces with four equivalent LaSm12 cuboctahedra, and faces with sixteen SmLa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.70 Å. There are two shorter (3.67 Å) and two longer (3.68 Å) Sm–La bond lengths. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent La atoms to form SmLa4Sm8 cuboctahedra that share corners with four equivalent LaSm12 cuboctahedra, corners with fourteen SmLa4Sm8 cuboctahedra, edges with six equivalent LaSm12 cuboctahedra, edges with twelve equivalent SmLa4Sm8 cuboctahedra, faces with four equivalent LaSm12 cuboctahedra, and faces with sixteen SmLa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.70 Å. There are two shorter (3.67 Å) and two longer (3.68 Å) Sm–La bond lengths. La is bonded to twelve Sm atoms to form LaSm12 cuboctahedra that share corners with six equivalent LaSm12 cuboctahedra, corners with twelve equivalent SmLa4Sm8 cuboctahedra, edges with eighteen SmLa4Sm8 cuboctahedra, faces with eight equivalent LaSm12 cuboctahedra, and faces with twelve SmLa4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSm3(FeO3)4 by Materials Project

Sm3La(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.72 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.71 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 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 30–34°. 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 28–34°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one 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 Sm3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OSm2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sm3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OSm2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗