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DOE OSTI2020

Materials Data on Sc2GaRu by Materials Project

Sc2RuGa 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 four equivalent Ru and four equivalent Ga atoms. All Sc–Ru bond lengths are 2.84 Å. All Sc–Ga bond lengths are 2.84 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa2Ru by Materials Project

ScRuGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to six equivalent Ru and eight equivalent Ga atoms. All Sc–Ru bond lengths are 3.16 Å. All Sc–Ga bond lengths are 2.73 Å. Ru is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.73 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Ga16Ru7 by Materials Project

Sc6Ru7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru and eight Ga atoms. All Sc–Ru bond lengths are 3.13 Å. There are four shorter (2.85 Å) and four longer (2.91 Å) Sc–Ga bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted corner and face-sharing RuSc4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.70 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Sc and four Ru atoms. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sc and three equivalent Ru atoms.

36 MATERIALS SCIENCE↗