Materials Data on Yb3Ti by Materials Project

Abstract

Yb3Ti 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 Ti atoms to form distorted YbYb8Ti4 cuboctahedra that share corners with twelve equivalent YbYb8Ti4 cuboctahedra, edges with eight equivalent TiYb12 cuboctahedra, edges with sixteen YbYb8Ti4 cuboctahedra, faces with four equivalent TiYb12 cuboctahedra, and faces with fourteen YbYb8Ti4 cuboctahedra. There are four shorter (3.57 Å) and four longer (3.58 Å) Yb–Yb bond lengths. All Yb–Ti bond lengths are 3.58 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Ti atoms to form distorted YbYb8Ti4 cuboctahedra that share corners with four equivalent YbYb8Ti4 cuboctahedra, corners with eight equivalent TiYb12 cuboctahedra, edges with twenty-four YbYb8Ti4 cuboctahedra, faces with six equivalent TiYb12 cuboctahedra, and faces with twelve YbYb8Ti4 cuboctahedra. All Yb–Ti bond lengths are 3.57 Å. Ti is bonded to twelve Yb atoms to form TiYb12 cuboctahedra that share corners with four equivalent TiYb12 cuboctahedra, corners with eight equivalent YbYb8Ti4 cuboctahedra, edges with eight equivalent TiYb12 cuboctahedra, edges with sixteen equivalent YbYb8Ti4 cuboctahedra, faces with four equivalent TiYb12 cuboctahedra, and faces with fourteen YbYb8Ti4 cuboctahedra.