Molecular mechanics have been used to rationalize the structures of the lay
ered double hydroxide intercalates [LiAl2(OH)(6)]Cl, [LiAl2(OH)(6)]Br, and
[LiAl2(OH)(6)]NO3. The simulations showed that calculated lowest energy str
uctures were in good agreement with the experimentally determined structure
s and were able to explain the positional disorder of the NO3- guest anions
found in the structure of [LiAl2(OH)(6)]NO3. Furthermore, the calculations
also proved to be a useful predictive tool for the interlayer spacing and
consequently the guest orientation in the related intercalates [LiAl2(OH)(6
)](2)CO3, [LiAl2(OH)(6)](2)-SO4, and [LiCAl2(OH)(6)](2)C2O4, for which the
structures have not been determined by conventional diffraction techniques.