Materials Data on Yb3V by Materials Project

Abstract

Yb3V 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 V atoms to form distorted YbYb8V4 cuboctahedra that share corners with twelve equivalent YbYb8V4 cuboctahedra, edges with eight equivalent VYb12 cuboctahedra, edges with sixteen YbYb8V4 cuboctahedra, faces with four equivalent VYb12 cuboctahedra, and faces with fourteen YbYb8V4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.54 Å) Yb–Yb bond lengths. All Yb–V bond lengths are 3.52 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent V atoms to form distorted YbYb8V4 cuboctahedra that share corners with four equivalent YbYb8V4 cuboctahedra, corners with eight equivalent VYb12 cuboctahedra, edges with twenty-four YbYb8V4 cuboctahedra, faces with six equivalent VYb12 cuboctahedra, and faces with twelve YbYb8V4 cuboctahedra. All Yb–V bond lengths are 3.54 Å. V is bonded to twelve Yb atoms to form VYb12 cuboctahedra that share corners with four equivalent VYb12 cuboctahedra, corners with eight equivalent YbYb8V4 cuboctahedra, edges with eight equivalent VYb12 cuboctahedra, edges with sixteen equivalent YbYb8V4 cuboctahedra, faces with four equivalent VYb12 cuboctahedra, and faces with fourteen YbYb8V4 cuboctahedra.