HfH3 crystallizes in the tetragonal I4/mmm space group. Hf(1) is bonded to four equivalent H(2) and eight equivalent H(1) atoms to form a mixture of face, corner, and edge-sharing HfH12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing HHf4 tetrahedra. In the second H site, H(2) is bonded in a square co-planar geometry to four equivalent Hf(1) atoms.
HfH3 crystallizes in the tetragonal I4/mmm space group. Hf(1) is bonded to four equivalent H(2) and eight equivalent H(1) atoms to form a mixture of face, corner, and edge-sharing HfH12 cuboctahedra. All Hf(1)-H(2) bond lengths are 2.16 Å. All Hf(1)-H(1) bond lengths are 2.15 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing HHf4 tetrahedra. In the second H site, H(2) is bonded in a square co-planar geometry to four equivalent Hf(1) atoms.