CsBa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form CsBa12 cuboctahedra that share corners with four equivalent Cs(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Cs4Ba8 cuboctahedra, edges with eight equivalent Cs(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Cs4Ba8 cuboctahedra, faces with four equivalent Cs(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Cs4Ba8 cuboctahedra, and faces with eight equivalent Ba(1)Cs4Ba8 cuboctahedra. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Cs(1), four equivalent Ba(1), and four equivalent Ba(2) atoms to form BaCs4Ba8 cuboctahedra that share corners with twelve equivalent Ba(1)Cs4Ba8 cuboctahedra, edges with eight equivalent Cs(1)Ba12 cuboctahedra, edges with eight equivalent Ba(1)Cs4Ba8 cuboctahedra, edges with eight equivalent Ba(2)Cs4Ba8 cuboctahedra, faces with four equivalent Cs(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Cs4Ba8 cuboctahedra, and faces with ten equivalent Ba(1)Cs4Ba8 cuboctahedra. In the second Ba site, Ba(2) is bonded to four equivalent Cs(1) and eight equivalent Ba(1) atoms to form BaCs4Ba8 cuboctahedra that share corners with four equivalent Ba(2)Cs4Ba8 cuboctahedra, corners with eight equivalent Cs(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Cs4Ba8 cuboctahedra, edges with sixteen equivalent Ba(1)Cs4Ba8 cuboctahedra, faces with four equivalent Ba(2)Cs4Ba8 cuboctahedra, faces with six equivalent Cs(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Cs4Ba8 cuboctahedra.
CsBa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Ba(2) and eight equivalent Ba(1) atoms to form CsBa12 cuboctahedra that share corners with four equivalent Cs(1)Ba12 cuboctahedra, corners with eight equivalent Ba(2)Cs4Ba8 cuboctahedra, edges with eight equivalent Cs(1)Ba12 cuboctahedra, edges with sixteen equivalent Ba(1)Cs4Ba8 cuboctahedra, faces with four equivalent Cs(1)Ba12 cuboctahedra, faces with six equivalent Ba(2)Cs4Ba8 cuboctahedra, and faces with eight equivalent Ba(1)Cs4Ba8 cuboctahedra. All Cs(1)-Ba(2) bond lengths are 4.59 Å. All Cs(1)-Ba(1) bond lengths are 4.70 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Cs(1), four equivalent Ba(1), and four equivalent Ba(2) atoms to form BaCs4Ba8 cuboctahedra that share corners with twelve equivalent Ba(1)Cs4Ba8 cuboctahedra, edges with eight equivalent Cs(1)Ba12 cuboctahedra, edges with eight equivalent Ba(1)Cs4Ba8 cuboctahedra, edges with eight equivalent Ba(2)Cs4Ba8 cuboctahedra, faces with four equivalent Cs(1)Ba12 cuboctahedra, faces with four equivalent Ba(2)Cs4Ba8 cuboctahedra, and faces with ten equivalent Ba(1)Cs4Ba8 cuboctahedra. All Ba(1)-Ba(1) bond lengths are 4.59 Å. All Ba(1)-Ba(2) bond lengths are 4.70 Å. In the second Ba site, Ba(2) is bonded to four equivalent Cs(1) and eight equivalent Ba(1) atoms to form BaCs4Ba8 cuboctahedra that share corners with four equivalent Ba(2)Cs4Ba8 cuboctahedra, corners with eight equivalent Cs(1)Ba12 cuboctahedra, edges with eight equivalent Ba(2)Cs4Ba8 cuboctahedra, edges with sixteen equivalent Ba(1)Cs4Ba8 cuboctahedra, faces with four equivalent Ba(2)Cs4Ba8 cuboctahedra, faces with six equivalent Cs(1)Ba12 cuboctahedra, and faces with eight equivalent Ba(1)Cs4Ba8 cuboctahedra.