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DOE OSTI2020

Materials Data on Sm(FeO2)2 by Materials Project

Sm(FeO2)2 is Aluminum carbonitride-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent SmO6 octahedra. There are three shorter (2.33 Å) and three longer (2.36 Å) Sm–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent SmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–O bond distances ranging from 2.04–2.26 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent SmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OSm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Sm3+ and one Fe+2.50+ atom to form OSm3Fe tetrahedra that share corners with nine OSm3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three equivalent OSm3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Sm3+ and one Fe+2.50+ atom to form distorted OSm3Fe tetrahedra that share corners with nine OSm3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three equivalent OSm3Fe tetrahedra. In the fourth O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OSm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SmFeO3 by Materials Project

SmFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent SmO12 cuboctahedra, faces with six equivalent SmO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sm–O bond lengths are 2.76 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm2Fe2O5 by Materials Project

Sm2Fe2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.44 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.06 Å) and two longer (2.27 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.95–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sm3+ and two Fe2+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe2+ atoms to form corner-sharing OSm2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SmFeO3 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 Sm2Fe2O5 by Materials Project

Sm2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.81 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.36 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OSm2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm3Fe5O12 by Materials Project

36 MATERIALS SCIENCE↗