Materials Data on Ba3Ac by Materials Project

Abstract

Ba3Ac 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 Ac atoms to form distorted BaBa8Ac4 cuboctahedra that share corners with four equivalent AcBa12 cuboctahedra, corners with fourteen equivalent BaBa8Ac4 cuboctahedra, edges with six equivalent AcBa12 cuboctahedra, edges with twelve equivalent BaBa8Ac4 cuboctahedra, faces with four equivalent AcBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Ac4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.26–4.47 Å. There are two shorter (4.25 Å) and two longer (4.36 Å) Ba–Ac bond lengths. Ac is bonded to twelve equivalent Ba atoms to form AcBa12 cuboctahedra that share corners with six equivalent AcBa12 cuboctahedra, corners with twelve equivalent BaBa8Ac4 cuboctahedra, edges with eighteen equivalent BaBa8Ac4 cuboctahedra, faces with eight equivalent AcBa12 cuboctahedra, and faces with twelve equivalent BaBa8Ac4 cuboctahedra.