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DOE OSTI2020

Materials Data on MgSc2Ru by Materials Project

MgSc2Ru is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight equivalent Sc and six equivalent Ru atoms. All Mg–Sc bond lengths are 2.90 Å. All Mg–Ru bond lengths are 3.35 Å. Sc is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ru atoms. All Sc–Ru bond lengths are 2.90 Å. Ru is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc3Ru2 by Materials Project

MgSc3Ru2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Sc atoms to form a mixture of corner and face-sharing MgMg4Sc8 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. All Mg–Sc bond lengths are 3.26 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Sc–Ru bond lengths are 2.84 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ru atoms. All Sc–Ru bond lengths are 2.72 Å. Ru is bonded in a body-centered cubic geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc2Ru by Materials Project

MgSc2Ru crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Sc atoms to form a mixture of face and corner-sharing MgMg4Sc8 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. All Mg–Sc bond lengths are 3.26 Å. Sc is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ru atoms. All Sc–Ru bond lengths are 2.77 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗