Materials Data on Ba3Sm by Materials Project

Abstract

Ba3Sm 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 Sm atoms to form distorted BaBa8Sm4 cuboctahedra that share corners with four equivalent SmBa12 cuboctahedra, corners with fourteen equivalent BaBa8Sm4 cuboctahedra, edges with six equivalent SmBa12 cuboctahedra, edges with twelve equivalent BaBa8Sm4 cuboctahedra, faces with four equivalent SmBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Sm4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.09–4.39 Å. There are two shorter (4.12 Å) and two longer (4.24 Å) Ba–Sm bond lengths. Sm is bonded to twelve equivalent Ba atoms to form SmBa12 cuboctahedra that share corners with six equivalent SmBa12 cuboctahedra, corners with twelve equivalent BaBa8Sm4 cuboctahedra, edges with eighteen equivalent BaBa8Sm4 cuboctahedra, faces with eight equivalent SmBa12 cuboctahedra, and faces with twelve equivalent BaBa8Sm4 cuboctahedra.