Structural Features and Zeolite Stability: A Linearized Equation Approach

Zeolite
stability, in terms of lattice energy, is revisited from
a crystal-chemistry point of view. A linearized equation relates the
zeolite lattice energy using simple structural data readily available
from experiments or modeling. The equation holds for a large range
of zeolite energies, up to 3 eV per tetrahedron with respect to quartz,
and has been validated internally via two simple machine learning
automatic procedures for data fitting/reference partitions and externally
using data from recently synthesized zeolites. The approach is certain
in locating those recently synthesized zeolites in the energy range
of those experimentally known zeolites used in the parametrization
of the linearized equation. Hidden intrinsic structural data–energy
correlations were found for data sets built from energy-relaxed structures
along with energy values computed using the same energy functions
employed in the structural relaxation. The asymmetry of the structural
features is relevant for an accurate description of the energy.