Materials Data on BaYb3 by Materials Project

Abstract

BaYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Yb atoms to form BaYb12 cuboctahedra that share corners with six equivalent BaYb12 cuboctahedra, corners with twelve equivalent YbBa4Yb8 cuboctahedra, edges with eighteen equivalent YbBa4Yb8 cuboctahedra, faces with eight equivalent BaYb12 cuboctahedra, and faces with twelve equivalent YbBa4Yb8 cuboctahedra. There are six shorter (4.01 Å) and six longer (4.08 Å) Ba–Yb bond lengths. Yb is bonded to four equivalent Ba and eight equivalent Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with four equivalent BaYb12 cuboctahedra, corners with fourteen equivalent YbBa4Yb8 cuboctahedra, edges with six equivalent BaYb12 cuboctahedra, edges with twelve equivalent YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with sixteen equivalent YbBa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.95–4.06 Å.