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LiPd2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPd2Au 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 2.36 Å. Pd is bonded in a linear geometry to one Li and one Au atom. The Pd–Au bond length is 2.62 Å. Au is bonded in a linear geometry to two equivalent Pd atoms.
LiPd2Au is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Au atoms. All Li–Pd bond lengths are 2.74 Å. All Li–Au bond lengths are 3.16 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Au atoms. All Pd–Au bond lengths are 2.74 Å. Au is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Pd atoms.