DOE OSTI2020
Yb3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight Yb and four equivalent Hf atoms to form YbYb8Hf4 cuboctahedra that share corners with twelve equivalent YbYb8Hf4 cuboctahedra, edges with eight equivalent HfYb12 cuboctahedra, edges with sixteen YbYb8Hf4 cuboctahedra, faces with four equivalent HfYb12 cuboctahedra, and faces with fourteen YbYb8Hf4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Yb–Yb bond lengths. All Yb–Hf bond lengths are 3.55 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Hf atoms to form YbYb8Hf4 cuboctahedra that share corners with four equivalent YbYb8Hf4 cuboctahedra, corners with eight equivalent HfYb12 cuboctahedra, edges with twenty-four YbYb8Hf4 cuboctahedra, faces with six equivalent HfYb12 cuboctahedra, and faces with twelve YbYb8Hf4 cuboctahedra. All Yb–Hf bond lengths are 3.56 Å. Hf is bonded to twelve Yb atoms to form HfYb12 cuboctahedra that share corners with four equivalent HfYb12 cuboctahedra, corners with eight equivalent YbYb8Hf4 cuboctahedra, edges with eight equivalent HfYb12 cuboctahedra, edges with sixteen equivalent YbYb8Hf4 cuboctahedra, faces with four equivalent HfYb12 cuboctahedra, and faces with fourteen YbYb8Hf4 cuboctahedra.