Constant-temperature and constant-volume molecular dynamics simulations were made of this super-ionic material by using a pair-wise interionic potential. Excellent agreement was found between calculated and experimental values of the cation diffusion coefficient. It was deduced that about 35% of the cations resided in octahedra that were formed of cage ions (I-ions). A small cation occupation was found at octahedral sites. The remaining cations were distributed among tetrahedra, including T+ and T- sites, with differing weights. Here, T+ and T- denoted tetrahedral sites which were occupied by ions or were vacant, respectively.

K.Ihata, H.Okazaki: Journal of Physics - Condensed Matter, 1997, 9[7], 1477-92