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LiZrPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiZrPd2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pd atoms. Both Li–Pd bond lengths are 2.64 Å. Zr is bonded in a linear geometry to two equivalent Pd atoms. Both Zr–Pd bond lengths are 2.35 Å. Pd is bonded in a linear geometry to one Li and one Zr atom.
LiZrPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Li–Pd bond lengths are 2.79 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.79 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Zr atoms.