“…1 The crystal structure of the most common clathrate I type can be described as a three-dimensional host framework of four-connected, covalently bonded atoms (e.g., Ga, Si, Ge, Sn) forming 20-and 24-atom cages encapsulating electropositive atoms (e.g., Na, K, Rb, Cs, Sr, Ba, Eu). The interaction between cage atoms and the host framework is a key property for understanding the thermoelectric properties of these compounds.…”