Materials Data on Hf3Bi by Materials Project

Abstract

Hf3Bi 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 Bi atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with twelve equivalent HfHf8Bi4 cuboctahedra, edges with eight equivalent HfHf8Bi4 cuboctahedra, edges with eight equivalent BiHf12 cuboctahedra, faces with four equivalent BiHf12 cuboctahedra, and faces with ten equivalent HfHf8Bi4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.24 Å) Hf–Hf bond lengths. All Hf–Bi bond lengths are 3.24 Å. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to eight equivalent Hf and four equivalent Bi atoms. All Hf–Bi bond lengths are 3.11 Å. Bi is bonded to twelve Hf atoms to form BiHf12 cuboctahedra that share corners with four equivalent BiHf12 cuboctahedra, edges with eight equivalent BiHf12 cuboctahedra, edges with sixteen equivalent HfHf8Bi4 cuboctahedra, faces with four equivalent BiHf12 cuboctahedra, and faces with eight equivalent HfHf8Bi4 cuboctahedra.