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Ca2PtPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2PtPd ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Pt and one Pd atom. The Ca–Pt bond length is 2.56 Å. The Ca–Pd bond length is 2.58 Å. Pt is bonded in a linear geometry to two equivalent Ca atoms. Pd is bonded in a linear geometry to two equivalent Ca atoms.
Ca2PtPd 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 four equivalent Pt and four equivalent Pd atoms. All Ca–Pt bond lengths are 3.05 Å. All Ca–Pd bond lengths are 3.05 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.