Ceramics & Hard Materials

Aluminosilicates and Zeolite Frameworks

Framework aluminosilicates spanning feldspars, kaolin, and zeolite catalysts. Their charged frameworks and molecular-scale pores drive everything from FCC gasoline cracking to water softening.

At a glance

Class Statistics

Compounds Tracked
310
Multi-Source DFT
27
With Synthesis Routes
6
Avg. Agreement
0.83 / 1.00
Overview

What are Aluminosilicates and Zeolite Frameworks?

Aluminosilicates represent a vast and diverse class of minerals and synthetic materials composed primarily of aluminum, silicon, and oxygen. At the atomic level, these materials are characterized by a three-dimensional framework of linked tetrahedra, where aluminum ions partially substitute for silicon ions. This substitution creates a net negative charge within the crystal lattice, necessitating the presence of extra-framework cations—such as sodium, potassium, or calcium—to maintain electrical neutrality. This structural arrangement gives rise to a wide spectrum of physical and chemical properties, ranging from the dense, non-porous structures found in common feldspars to the highly ordered, porous architectures of zeolites. The importance of aluminosilicates in modern industry cannot be overstated. In their natural form, minerals like kaolin are foundational to the paper, ceramic, and rubber industries due to their plate-like morphology and chemical stability. Conversely, synthetic zeolites serve as the workhorses of the petrochemical industry, where their precise molecular-scale pore structures act as shape-selective catalysts for fluid catalytic cracking, converting heavy hydrocarbons into gasoline. Beyond refining, their ability to exchange ions makes them indispensable in water softening, detergent formulations, and environmental remediation efforts, where they effectively trap heavy metals and pollutants. Whether occurring as abundant crustal minerals or engineered as high-performance molecular sieves, aluminosilicates remain central to both geological processes and advanced chemical engineering, bridging the gap between raw earth materials and sophisticated industrial applications.

Members

Top Aluminosilicates and Zeolite Frameworks

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
Mg2Al4Si5O184.35–4.96 eV0.0000On hull (stable)13
Al2SiO51.31–5.75 eV0.0000On hull (stable)20
Ca2Al2SiO73.21–4.34 eV0.0002On hull (stable)21
KAlSiO42.69–4.76 eV0.0000On hull (stable)20
LiAlSiO44.69–5.25 eV0.0000On hull (stable)20
Al2H4O9Si24.23–4.99 eV0.0180Near hull (likely stable)10
NaAlSi3O80.40–5.06 eV0.0000On hull (stable)20
Sr2Al2SiO74.20 eV0.0000On hull (stable)21
CaAl2SiO60.12–4.62 eV0.0168Near hull (likely stable)20
Al8O20Si41.31–5.75 eV0.0000On hull (stable)10
NaAlSiO42.80–4.80 eV0.0000On hull (stable)20
AlNaO8Si30.40–5.06 eV0.0000On hull (stable)10
Al3Li3O12Si34.69–5.25 eV0.0000On hull (stable)20
Al2CaO6Si0.12–4.62 eV0.0168Near hull (likely stable)10
Al8Na8O32Si82.80–4.80 eV0.0000On hull (stable)20
AlH2LiO5Si1.72–4.88 eV0.0132Near hull (likely stable)10
CaAlSiO50.32 eV0.0618Metastable20
Al2O9Si20.06–0.32 eV0.3167Above hull10
Al4O16Si4Tl42.79–4.08 eV0.0000On hull (stable)20
Al4H8O18Si44.23–4.99 eV0.0180Near hull (likely stable)10
KAlSi3O84.75–5.46 eV0.0000On hull (stable)20
Al2K2O16Si64.75–5.46 eV0.0000On hull (stable)20
Al2Si2O73.70–5.27 eV0.0230Near hull (likely stable)20
LiAlSi3O85.42 eV0.0277Metastable20
Al2K2O8Si22.69–4.76 eV0.0000On hull (stable)10
Al2Si4O114.17 eV0.0368Metastable20
Al6Cl2Na8O24Si64.34–4.70 eV0.0000On hull (stable)10
Al6I2Na8O24Si64.15 eV0.0000On hull (stable)20
Li2Al2Si4O130.30 eV0.1212Above hull20
Al4O10Si21.31–5.75 eV0.0000On hull (stable)10
Al8O36Pb8Si82.82 eV0.0142Near hull (likely stable)20
Al2Si2H4O94.23–4.99 eV0.0180Near hull (likely stable)10
H4Al2O9Si24.23–4.99 eV0.0180Near hull (likely stable)10
Al12Li12O48Si124.69–5.25 eV0.0000On hull (stable)10
Al2Na2O16Si60.40–5.06 eV0.0000On hull (stable)10
Al4H8Li4O20Si41.72–4.88 eV0.0132Near hull (likely stable)10
Al4Ca2O12Si20.12–4.62 eV0.0168Near hull (likely stable)10
LiAlSiH2O51.72–4.88 eV0.0132Near hull (likely stable)10
Al16Ca8O48Si80.12–4.62 eV0.0168Near hull (likely stable)10
LiAlSi2H2O72.56–4.86 eV0.0082Near hull (likely stable)10
Al2O6Si20.36–3.03 eV0.0914Metastable10
Al4Li4O16Si44.69–5.25 eV0.0000On hull (stable)10
Al4Na4O16Si42.80–4.80 eV0.0000On hull (stable)10
Al1O3Si10.36–3.03 eV0.0914Metastable10
Al4O18Si40.06–0.32 eV0.3167Above hull10
Al2Ca2O10Si20.32 eV0.0618Metastable10
Al4Ca2H12O26Si64.70–5.12 eV0.0054Near hull (likely stable)10
LiAlSi2O71.86 eV0.1614Above hull10
Al2H4Li2O14Si42.56–4.86 eV0.0082Near hull (likely stable)10
Al2Li2O14Si41.86 eV0.1614Above hull10
Reference

Frequently Asked Questions

How many aluminosilicates and zeolite frameworks are in the database?

310 aluminosilicates and zeolite frameworks are tracked, of which 27 have multi-source DFT validation and 6 have documented synthesis routes.

More questions
What is the most data-rich aluminosilicates and zeolite framework?
Mg2Al4Si5O18 is the most thoroughly characterized, with 3 reported structures.
Which aluminosilicates and zeolite framework has the widest band gap?
Among the top compounds, Al2SiO5 has the widest reported DFT band gap (5.75 eV).
What is the primary difference between feldspars and zeolites?
While both are aluminosilicates, feldspars typically possess dense, compact crystal structures that lack significant internal porosity. Zeolites, by contrast, feature open, cage-like framework structures that create interconnected channels and cavities, allowing them to act as molecular sieves.
Why is aluminum substitution important in these materials?
The substitution of aluminum for silicon introduces a negative charge into the framework. This charge imbalance is critical because it allows for the incorporation of mobile cations, which facilitate ion exchange and provide active sites for catalytic reactions.
How do zeolites function as catalysts in the petroleum industry?
Zeolites function through shape selectivity, where the size and geometry of their internal pores restrict which molecules can enter or exit the framework. This allows them to selectively crack specific hydrocarbon chains while excluding others, optimizing the production of desired fuel components.
Are all aluminosilicates naturally occurring?
No. While many aluminosilicates like kaolin and feldspar are abundant natural minerals, many zeolites used in high-tech industrial applications are synthesized in laboratories. Synthetic production allows for the creation of specific pore sizes and chemical compositions that are not always found in nature.
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