07-P-21-Application of the AASBU method to the prediction of inorganic structures built exclusively of sodalite cages

Publisher Summary This chapter presents the application of the automated assembly of secondary building unit (AASBU) method to the prediction of inorganic structures built exclusively of sodalite cages. The calculations are based on a combination of a simulated annealing procedure and cost function minimizations that enforce connections between individual sodalite cages. The assumptions for each simulation run are the space group and the number of sodalite cages per unit cell. The simulations successfully generate the known SOD or LTA frameworks as well as hypothetical frameworks. Lattice energy calculations of these hypothetical frameworks in their pure silicate form, silicon dioxide (SiO 2 ), suggest that they have stabilities similar to existing zeolites.