(3) For the lithium sites, we observe an approximately linear decrease of the tetrahedral Li3 (8j) site occupancy, as x increases. This indicates that the tetrahedral site is a higher energy site as it is abandoned upon lowering the overall Li concentration, which is consistent with the fact that many related halide structures that occur in nature only feature Li with octahedral coordination, as for example all LiX (X = Cl, Br, I) binary halide salts.