Ordering in inorganic clathrates

Many properties of inorganic clathrates such as Ba8Ga16-xGe30+x are sensitive to the distribution of the constituting species over the available lattice sites. In a paper that was just published in Chemistry of Materials, we analyze this ordering/disordering behavior by means of Monte Carlo simulations. The latter not only reveal an intricate composition and temperature dependence but trends that tie to chemical character of the compound.