Materials Data on Ba3Th by Materials Project

Abstract

Ba3Th 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 Th atoms to form distorted BaBa8Th4 cuboctahedra that share corners with four equivalent ThBa12 cuboctahedra, corners with fourteen equivalent BaBa8Th4 cuboctahedra, edges with six equivalent ThBa12 cuboctahedra, edges with twelve equivalent BaBa8Th4 cuboctahedra, faces with four equivalent ThBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Th4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 3.99–4.45 Å. There are two shorter (3.99 Å) and two longer (4.22 Å) Ba–Th bond lengths. Th is bonded to twelve equivalent Ba atoms to form ThBa12 cuboctahedra that share corners with six equivalent ThBa12 cuboctahedra, corners with twelve equivalent BaBa8Th4 cuboctahedra, edges with eighteen equivalent BaBa8Th4 cuboctahedra, faces with eight equivalent ThBa12 cuboctahedra, and faces with twelve equivalent BaBa8Th4 cuboctahedra.