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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScGaNi2 by Materials Project

ScNi2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Sc–Ni bond lengths are 2.62 Å. All Sc–Ga bond lengths are 3.02 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.62 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa2Ni by Materials Project

ScNiGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Ga atoms. There are one shorter (2.70 Å) and two longer (2.92 Å) Sc–Ni bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.86–3.15 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ga atoms. There are two shorter (2.45 Å) and four longer (2.49 Å) Ni–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Sc, three equivalent Ni, and two equivalent Ga atoms. There are one shorter (2.60 Å) and one longer (2.71 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa5Ni by Materials Project

ScNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.90 Å) and four longer (2.95 Å) Sc–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.95 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are two shorter (2.90 Å) and four longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are one shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗