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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmGa6 by Materials Project

SmGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing SmGa12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.27 Å) Sm–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm and five Ga atoms. There are one shorter (2.47 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Sm and three Ga atoms. The Ga–Ga bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa6 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 Sm8Ga3Co by Materials Project

Sm8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to one Co and four equivalent Ga atoms. The Sm–Co bond length is 2.93 Å. There are a spread of Sm–Ga bond distances ranging from 3.02–3.73 Å. In the second Sm site, Sm is bonded to one Co and three equivalent Ga atoms to form distorted corner-sharing SmGa3Co tetrahedra. The corner-sharing octahedra tilt angles range from 13–48°. The Sm–Co bond length is 2.73 Å. All Sm–Ga bond lengths are 3.18 Å. In the third Sm site, Sm is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Sm–Co bond length is 2.84 Å. There are two shorter (3.24 Å) and two longer (3.81 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded to six equivalent Ga atoms to form distorted SmGa6 octahedra that share corners with six equivalent SmGa3Co tetrahedra and faces with two equivalent SmGa6 octahedra. All Sm–Ga bond lengths are 3.42 Å. Co is bonded in a 7-coordinate geometry to seven Sm atoms. Ga is bonded in a 11-coordinate geometry to eleven Sm atoms.

36 MATERIALS SCIENCE↗