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Mg2Pd crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2Pd sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 4-coordinate geometry to four equivalent Pd atoms. There are two shorter (2.75 Å) and two longer (2.77 Å) Mg–Pd bond lengths. Pd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
Mg2Pd crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Pd atoms. There are two shorter (2.74 Å) and two longer (3.04 Å) Mg–Pd bond lengths. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Mg–Pd bond lengths are 2.70 Å. Pd is bonded in a 9-coordinate geometry to nine Mg atoms.