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Hf2Pd crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hf2Pd sheets oriented in the (0, 0, 1) direction. Hf is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Hf–Pd bond lengths are 2.89 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
Hf2Pd crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Hf–Pd bond lengths are 2.77 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Pd atoms. There are two shorter (2.79 Å) and two longer (3.20 Å) Hf–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to nine Hf atoms.
Hf2PdAgHf2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one AgHf2 sheet oriented in the (0, 0, 1) direction and one Hf2Pd sheet oriented in the (0, 0, 1) direction. In the AgHf2 sheet, Hf is bonded in a 12-coordinate geometry to four equivalent Ag atoms. All Hf–Ag bond lengths are 3.02 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Hf atoms. In the Hf2Pd sheet, Hf is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Hf–Pd bond lengths are 2.90 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.