BaTh3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent Th(2) and eight equivalent Th(1) atoms to form BaTh12 cuboctahedra that share corners with four equivalent Ba(1)Th12 cuboctahedra, corners with eight equivalent Th(2)Ba4Th8 cuboctahedra, edges with eight equivalent Ba(1)Th12 cuboctahedra, edges with sixteen equivalent Th(1)Ba4Th8 cuboctahedra, faces with four equivalent Ba(1)Th12 cuboctahedra, faces with six equivalent Th(2)Ba4Th8 cuboctahedra, and faces with eight equivalent Th(1)Ba4Th8 cuboctahedra. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to four equivalent Ba(1), four equivalent Th(1), and four equivalent Th(2) atoms to form distorted ThBa4Th8 cuboctahedra that share corners with twelve equivalent Th(1)Ba4Th8 cuboctahedra, edges with eight equivalent Ba(1)Th12 cuboctahedra, edges with eight equivalent Th(1)Ba4Th8 cuboctahedra, edges with eight equivalent Th(2)Ba4Th8 cuboctahedra, faces with four equivalent Ba(1)Th12 cuboctahedra, faces with four equivalent Th(2)Ba4Th8 cuboctahedra, and faces with ten equivalent Th(1)Ba4Th8 cuboctahedra. In the second Th site, Th(2) is bonded to four equivalent Ba(1) and eight equivalent Th(1) atoms to form distorted ThBa4Th8 cuboctahedra that share corners with four equivalent Th(2)Ba4Th8 cuboctahedra, corners with eight equivalent Ba(1)Th12 cuboctahedra, edges with eight equivalent Th(2)Ba4Th8 cuboctahedra, edges with sixteen equivalent Th(1)Ba4Th8 cuboctahedra, faces with four equivalent Th(2)Ba4Th8 cuboctahedra, faces with six equivalent Ba(1)Th12 cuboctahedra, and faces with eight equivalent Th(1)Ba4Th8 cuboctahedra.
BaTh3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent Th(2) and eight equivalent Th(1) atoms to form BaTh12 cuboctahedra that share corners with four equivalent Ba(1)Th12 cuboctahedra, corners with eight equivalent Th(2)Ba4Th8 cuboctahedra, edges with eight equivalent Ba(1)Th12 cuboctahedra, edges with sixteen equivalent Th(1)Ba4Th8 cuboctahedra, faces with four equivalent Ba(1)Th12 cuboctahedra, faces with six equivalent Th(2)Ba4Th8 cuboctahedra, and faces with eight equivalent Th(1)Ba4Th8 cuboctahedra. All Ba(1)-Th(2) bond lengths are 3.68 Å. All Ba(1)-Th(1) bond lengths are 3.68 Å. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to four equivalent Ba(1), four equivalent Th(1), and four equivalent Th(2) atoms to form distorted ThBa4Th8 cuboctahedra that share corners with twelve equivalent Th(1)Ba4Th8 cuboctahedra, edges with eight equivalent Ba(1)Th12 cuboctahedra, edges with eight equivalent Th(1)Ba4Th8 cuboctahedra, edges with eight equivalent Th(2)Ba4Th8 cuboctahedra, faces with four equivalent Ba(1)Th12 cuboctahedra, faces with four equivalent Th(2)Ba4Th8 cuboctahedra, and faces with ten equivalent Th(1)Ba4Th8 cuboctahedra. All Th(1)-Th(1) bond lengths are 3.68 Å. All Th(1)-Th(2) bond lengths are 3.68 Å. In the second Th site, Th(2) is bonded to four equivalent Ba(1) and eight equivalent Th(1) atoms to form distorted ThBa4Th8 cuboctahedra that share corners with four equivalent Th(2)Ba4Th8 cuboctahedra, corners with eight equivalent Ba(1)Th12 cuboctahedra, edges with eight equivalent Th(2)Ba4Th8 cuboctahedra, edges with sixteen equivalent Th(1)Ba4Th8 cuboctahedra, faces with four equivalent Th(2)Ba4Th8 cuboctahedra, faces with six equivalent Ba(1)Th12 cuboctahedra, and faces with eight equivalent Th(1)Ba4Th8 cuboctahedra.