Materials Data on CsBa3 by Materials Project
CsBa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Ba atoms to form CsBa12 cuboctahedra that share corners with four equivalent CsBa12 cuboctahedra, corners with eight equivalent BaCs4Ba8 cuboctahedra, edges with eight equivalent CsBa12 cuboctahedra, edges with sixteen equivalent BaCs4Ba8 cuboctahedra, faces with four equivalent CsBa12 cuboctahedra, and faces with fourteen BaCs4Ba8 cuboctahedra. There are four shorter (4.59 Å) and eight longer (4.70 Å) Cs–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Cs and eight Ba atoms to form BaCs4Ba8 cuboctahedra that share corners with twelve equivalent BaCs4Ba8 cuboctahedra, edges with eight equivalent CsBa12 cuboctahedra, edges with sixteen BaCs4Ba8 cuboctahedra, faces with four equivalent CsBa12 cuboctahedra, and faces with fourteen BaCs4Ba8 cuboctahedra. There are four shorter (4.59 Å) and four longer (4.70 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Cs and eight equivalent Ba atoms to form BaCs4Ba8 cuboctahedra that share corners with four equivalent BaCs4Ba8 cuboctahedra, corners with eight equivalent CsBa12 cuboctahedra, edges with twenty-four BaCs4Ba8 cuboctahedra, faces with six equivalent CsBa12 cuboctahedra, and faces with twelve BaCs4Ba8 cuboctahedra.