Materials Data on Ba3Er by Materials Project
Ba3Er 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 Er atoms to form BaBa8Er4 cuboctahedra that share corners with twelve equivalent BaBa8Er4 cuboctahedra, edges with eight equivalent ErBa12 cuboctahedra, edges with sixteen BaBa8Er4 cuboctahedra, faces with four equivalent ErBa12 cuboctahedra, and faces with fourteen BaBa8Er4 cuboctahedra. There are four shorter (4.15 Å) and four longer (4.16 Å) Ba–Ba bond lengths. All Ba–Er bond lengths are 4.16 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Er atoms to form BaBa8Er4 cuboctahedra that share corners with four equivalent BaBa8Er4 cuboctahedra, corners with eight equivalent ErBa12 cuboctahedra, edges with twenty-four BaBa8Er4 cuboctahedra, faces with six equivalent ErBa12 cuboctahedra, and faces with twelve BaBa8Er4 cuboctahedra. All Ba–Er bond lengths are 4.15 Å. Er is bonded to twelve Ba atoms to form ErBa12 cuboctahedra that share corners with four equivalent ErBa12 cuboctahedra, corners with eight equivalent BaBa8Er4 cuboctahedra, edges with eight equivalent ErBa12 cuboctahedra, edges with sixteen equivalent BaBa8Er4 cuboctahedra, faces with four equivalent ErBa12 cuboctahedra, and faces with fourteen BaBa8Er4 cuboctahedra.