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LaYZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaYZn2 ribbons oriented in the (0, 1, 0) direction. La is bonded in a linear geometry to two equivalent Zn atoms. Both La–Zn bond lengths are 3.03 Å. Y is bonded in a linear geometry to two equivalent Zn atoms. Both Y–Zn bond lengths are 2.96 Å. Zn is bonded in a linear geometry to one La and one Y atom.
LaYZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All La–Zn bond lengths are 3.19 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Y–Zn bond lengths are 3.19 Å. Zn is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Y atoms.