Materials Data on Ba3Yb by Materials Project

Ba3Yb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Yb atoms to form BaBa8Yb4 cuboctahedra that share corners with twelve equivalent BaBa8Yb4 cuboctahedra, edges with eight equivalent YbBa12 cuboctahedra, edges with sixteen BaBa8Yb4 cuboctahedra, faces with four equivalent YbBa12 cuboctahedra, and faces with fourteen BaBa8Yb4 cuboctahedra. There are four shorter (4.32 Å) and four longer (4.41 Å) Ba–Ba bond lengths. All Ba–Yb bond lengths are 4.41 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Yb atoms to form BaBa8Yb4 cuboctahedra that share corners with four equivalent BaBa8Yb4 cuboctahedra, corners with eight equivalent YbBa12 cuboctahedra, edges with twenty-four BaBa8Yb4 cuboctahedra, faces with six equivalent YbBa12 cuboctahedra, and faces with twelve BaBa8Yb4 cuboctahedra. All Ba–Yb bond lengths are 4.32 Å. Yb is bonded to twelve Ba atoms to form YbBa12 cuboctahedra that share corners with four equivalent YbBa12 cuboctahedra, corners with eight equivalent BaBa8Yb4 cuboctahedra, edges with eight equivalent YbBa12 cuboctahedra, edges with sixteen equivalent BaBa8Yb4 cuboctahedra, faces with four equivalent YbBa12 cuboctahedra, and faces with fourteen BaBa8Yb4 cuboctahedra.