Supercubooctahedron (Cs6Cl)2Cs5[Ga15Ge9Se48] Exhibiting Both Cation and Anion Exchange

Graphical 72-Atom supercubooctahedron : A novel type of supertetrahedral connectivity is exhibited by the 72-atom discrete supercubooctahedron in (Cs 6 Cl) 2 Cs 5 [Ga 15 Ge 9 Se 48 ] (see figure), which undergoes both cation and anion exchange. Electronic-structure studies help to understand the Ge/Ga distribution, and the band structure is studied theoretically. A novel type of supertetrahedral connectivity is exhibited by the 72-atom discrete supercubooctahedron in (Cs 6 Cl) 2 Cs 5 [Ga 15 Ge 9 Se 48 ] ( 1 ), which undergoes both cation and anion exchange, as revealed by unambiguous single-crystal X-ray diffraction data. Electronic-structure studies helped to understand the Ge/Ga distribution.