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HfH2 is Fluorite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Hf–H bond lengths are 2.05 Å. H is bonded to four equivalent Hf atoms to form a mixture of edge and corner-sharing HHf4 tetrahedra.
HfH3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent H atoms to form a mixture of corner and face-sharing HfH12 cuboctahedra. All Hf–H bond lengths are 2.18 Å. H is bonded in a square co-planar geometry to four equivalent Hf atoms.
HfH3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf is bonded to twelve equivalent H atoms to form a mixture of distorted face and corner-sharing HfH12 cuboctahedra. There are a spread of Hf–H bond distances ranging from 2.02–2.38 Å. H is bonded in a distorted see-saw-like geometry to four equivalent Hf atoms.