Materials Data on YbY3 by Materials Project

Abstract

YbY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Y atoms to form YbY12 cuboctahedra that share corners with four equivalent YbY12 cuboctahedra, corners with eight equivalent YYb4Y8 cuboctahedra, edges with eight equivalent YbY12 cuboctahedra, edges with sixteen equivalent YYb4Y8 cuboctahedra, faces with four equivalent YbY12 cuboctahedra, and faces with fourteen YYb4Y8 cuboctahedra. There are four shorter (3.59 Å) and eight longer (3.62 Å) Yb–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Yb and eight Y atoms to form YYb4Y8 cuboctahedra that share corners with twelve equivalent YYb4Y8 cuboctahedra, edges with eight equivalent YbY12 cuboctahedra, edges with sixteen YYb4Y8 cuboctahedra, faces with four equivalent YbY12 cuboctahedra, and faces with fourteen YYb4Y8 cuboctahedra. There are four shorter (3.59 Å) and four longer (3.62 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Yb and eight equivalent Y atoms to form YYb4Y8 cuboctahedra that share corners with four equivalent YYb4Y8 cuboctahedra, corners with eight equivalent YbY12 cuboctahedra, edges with twenty-four YYb4Y8 cuboctahedra, faces with six equivalent YbY12 cuboctahedra, and faces with twelve YYb4Y8 cuboctahedra.