Materials Data on Hf3Hg by Materials Project

Hf3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Hg atoms to form distorted HfHf8Hg4 cuboctahedra that share corners with twelve equivalent HfHf8Hg4 cuboctahedra, edges with eight equivalent HfHf8Hg4 cuboctahedra, edges with eight equivalent HgHf12 cuboctahedra, faces with four equivalent HgHf12 cuboctahedra, and faces with ten equivalent HfHf8Hg4 cuboctahedra. There are four shorter (3.07 Å) and four longer (3.15 Å) Hf–Hf bond lengths. All Hf–Hg bond lengths are 3.15 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Hg atoms. All Hf–Hg bond lengths are 3.07 Å. Hg is bonded to twelve Hf atoms to form HgHf12 cuboctahedra that share corners with four equivalent HgHf12 cuboctahedra, edges with eight equivalent HgHf12 cuboctahedra, edges with sixteen equivalent HfHf8Hg4 cuboctahedra, faces with four equivalent HgHf12 cuboctahedra, and faces with eight equivalent HfHf8Hg4 cuboctahedra.