DOE OSTI2020
LiYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Yb atoms to form LiYb12 cuboctahedra that share corners with four equivalent LiYb12 cuboctahedra, corners with eight equivalent YbLi4Yb8 cuboctahedra, edges with eight equivalent LiYb12 cuboctahedra, edges with sixteen equivalent YbLi4Yb8 cuboctahedra, faces with four equivalent LiYb12 cuboctahedra, and faces with fourteen YbLi4Yb8 cuboctahedra. There are four shorter (3.71 Å) and eight longer (3.73 Å) Li–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Li and eight Yb atoms to form YbLi4Yb8 cuboctahedra that share corners with twelve equivalent YbLi4Yb8 cuboctahedra, edges with eight equivalent LiYb12 cuboctahedra, edges with sixteen YbLi4Yb8 cuboctahedra, faces with four equivalent LiYb12 cuboctahedra, and faces with fourteen YbLi4Yb8 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.73 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent Li and eight equivalent Yb atoms to form YbLi4Yb8 cuboctahedra that share corners with four equivalent YbLi4Yb8 cuboctahedra, corners with eight equivalent LiYb12 cuboctahedra, edges with twenty-four YbLi4Yb8 cuboctahedra, faces with six equivalent LiYb12 cuboctahedra, and faces with twelve YbLi4Yb8 cuboctahedra.