Materials Data on Ba3Tb by Materials Project

Abstract

Ba3Tb 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 Tb atoms to form BaBa8Tb4 cuboctahedra that share corners with twelve equivalent BaBa8Tb4 cuboctahedra, edges with eight equivalent TbBa12 cuboctahedra, edges with sixteen BaBa8Tb4 cuboctahedra, faces with four equivalent TbBa12 cuboctahedra, and faces with fourteen BaBa8Tb4 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Tb bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Tb atoms to form BaBa8Tb4 cuboctahedra that share corners with four equivalent BaBa8Tb4 cuboctahedra, corners with eight equivalent TbBa12 cuboctahedra, edges with twenty-four BaBa8Tb4 cuboctahedra, faces with six equivalent TbBa12 cuboctahedra, and faces with twelve BaBa8Tb4 cuboctahedra. All Ba–Tb bond lengths are 4.17 Å. Tb is bonded to twelve Ba atoms to form TbBa12 cuboctahedra that share corners with four equivalent TbBa12 cuboctahedra, corners with eight equivalent BaBa8Tb4 cuboctahedra, edges with eight equivalent TbBa12 cuboctahedra, edges with sixteen equivalent BaBa8Tb4 cuboctahedra, faces with four equivalent TbBa12 cuboctahedra, and faces with fourteen BaBa8Tb4 cuboctahedra.