Materials Data on Yb3Nb by Materials Project

Yb3Nb 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 Nb atoms to form distorted YbYb8Nb4 cuboctahedra that share corners with twelve equivalent YbYb8Nb4 cuboctahedra, edges with eight equivalent NbYb12 cuboctahedra, edges with sixteen YbYb8Nb4 cuboctahedra, faces with four equivalent NbYb12 cuboctahedra, and faces with fourteen YbYb8Nb4 cuboctahedra. There are four shorter (3.49 Å) and four longer (3.55 Å) Yb–Yb bond lengths. All Yb–Nb bond lengths are 3.49 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Nb atoms to form YbYb8Nb4 cuboctahedra that share corners with four equivalent YbYb8Nb4 cuboctahedra, corners with eight equivalent NbYb12 cuboctahedra, edges with twenty-four YbYb8Nb4 cuboctahedra, faces with six equivalent NbYb12 cuboctahedra, and faces with twelve YbYb8Nb4 cuboctahedra. All Yb–Nb bond lengths are 3.55 Å. Nb is bonded to twelve Yb atoms to form NbYb12 cuboctahedra that share corners with four equivalent NbYb12 cuboctahedra, corners with eight equivalent YbYb8Nb4 cuboctahedra, edges with eight equivalent NbYb12 cuboctahedra, edges with sixteen equivalent YbYb8Nb4 cuboctahedra, faces with four equivalent NbYb12 cuboctahedra, and faces with fourteen YbYb8Nb4 cuboctahedra.