Materials Data on Ba3Yb by Materials Project

Abstract

Ba3Yb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Yb atoms to form BaBa8Yb4 cuboctahedra that share corners with four equivalent YbBa12 cuboctahedra, corners with fourteen equivalent BaBa8Yb4 cuboctahedra, edges with six equivalent YbBa12 cuboctahedra, edges with twelve equivalent BaBa8Yb4 cuboctahedra, faces with four equivalent YbBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Yb4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.31–4.37 Å. There are two shorter (4.32 Å) and two longer (4.34 Å) Ba–Yb bond lengths. Yb is bonded to twelve equivalent Ba atoms to form YbBa12 cuboctahedra that share corners with six equivalent YbBa12 cuboctahedra, corners with twelve equivalent BaBa8Yb4 cuboctahedra, edges with eighteen equivalent BaBa8Yb4 cuboctahedra, faces with eight equivalent YbBa12 cuboctahedra, and faces with twelve equivalent BaBa8Yb4 cuboctahedra.