An investigation into the crystal structures of Na-J(BW) and Li-A(BW)

A combined computational and experimental study has been undertaken to resolve cation-directing effects. Li-A(BW) and Na-J(BW) have different topologies but are synthesised from almost identical starting ingredients, the alkali metal being the only variable. This exemplar reaction therefore allows the effect of the cations upon crystallisation and nucleation processes to be directly inferred. We report the minimum energy structures of Li-A(BW) and Na-J(BW) obtained by application of an atomistic approach and the experimental synthesis of Li-A(BW) and Na-J(BW). The synthesis was prompted by inconsistencies between the calculated Na+ cation positions of Na-J(BW) and those determined from previous experimental work. With the support of molecular dynamics simulations, we present a redetermination of cation positions as part of an ongoing investigation into the crystal growth mechanism of these two materials. © 2005 Elsevier B.V. All rights reserved.