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CaYPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaYPd2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Pd atoms. Both Ca–Pd bond lengths are 2.84 Å. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.47 Å. Pd is bonded in a linear geometry to one Ca and one Y atom.
CaYPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.05 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Y–Pd bond lengths are 3.05 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Y atoms.