Materials Data on Hf3Bi by Materials Project

Hf3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Bi atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with four equivalent BiHf12 cuboctahedra, corners with fourteen equivalent HfHf8Bi4 cuboctahedra, edges with six equivalent BiHf12 cuboctahedra, edges with twelve equivalent HfHf8Bi4 cuboctahedra, faces with four equivalent BiHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Bi4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.08–3.25 Å. There are two shorter (3.16 Å) and two longer (3.22 Å) Hf–Bi bond lengths. Bi is bonded to twelve equivalent Hf atoms to form BiHf12 cuboctahedra that share corners with six equivalent BiHf12 cuboctahedra, corners with twelve equivalent HfHf8Bi4 cuboctahedra, edges with eighteen equivalent HfHf8Bi4 cuboctahedra, faces with eight equivalent BiHf12 cuboctahedra, and faces with twelve equivalent HfHf8Bi4 cuboctahedra.