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LiSc2Pd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSc2Pd ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Sc atoms. Both Li–Sc bond lengths are 3.23 Å. Sc is bonded in a linear geometry to one Li and one Pd atom. The Sc–Pd bond length is 2.36 Å. Pd is bonded in a linear geometry to two equivalent Sc atoms.
LiSc2Pd 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 Sc atoms. All Li–Sc bond lengths are 2.89 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms. All Sc–Pd bond lengths are 2.89 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.