Chemical Evaluation of Hypothetical Uninodal Zeolites

Optimized structural parameters, framework energies relative to α-quartz, and volumes accessible
to sorption have been calculated for the systematically enumerated hypothetical uninodal zeolitic structures
(structures in which all tetrahedral sites are equivalent). The structures were treated as silica polymorphs,
and their energies were minimized using the GULP program with the Sanders−Catlow silica potential.
Results are given for 164 structures, which include all 21 known uninodal zeolites, two known minerals
(tridymite and cristobalite), and 78 unknown zeolite topologies. Twenty-three hypothetical structures were
identified as chemically feasible. Complete structural information is provided, and several structures are
discussed in detail. The results will assist in the design of new synthetic routes and in the identification of
newly synthesized materials.