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DOE OSTI2020

Materials Data on YMgCu by Materials Project

YCuMg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to six equivalent Y and four Cu atoms. There are two shorter (3.25 Å) and four longer (3.35 Å) Mg–Y bond lengths. There are two shorter (2.69 Å) and two longer (2.90 Å) Mg–Cu bond lengths. Y is bonded in a 5-coordinate geometry to six equivalent Mg and five Cu atoms. There are four shorter (3.00 Å) and one longer (3.10 Å) Y–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YMgCu by Materials Project

YCuMg is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to four equivalent Y and six equivalent Cu atoms. All Mg–Y bond lengths are 2.94 Å. All Mg–Cu bond lengths are 3.39 Å. Y is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cu atoms. All Y–Cu bond lengths are 2.94 Å. Cu is bonded to six equivalent Mg and four equivalent Y atoms to form a mixture of distorted face and corner-sharing CuY4Mg6 tetrahedra.

36 MATERIALS SCIENCE↗