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Y2ZnAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Al atoms. All Y–Zn bond lengths are 3.12 Å. All Y–Al bond lengths are 3.12 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
YZnAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to six equivalent Zn and six equivalent Al atoms to form a mixture of edge and face-sharing YAl6Zn6 cuboctahedra. All Y–Zn bond lengths are 3.15 Å. All Y–Al bond lengths are 3.15 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Al atoms. All Zn–Al bond lengths are 2.60 Å. Al is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Zn atoms.