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
1,695
Multi-Source DFT
0
With Synthesis Routes
86
Avg. Agreement
0.97 / 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
Al2CaO8Si24.72–4.90 eV0.0000On hull (stable)—15
CaAl2Si2O84.80 eV0.0233Stable115
CaAl2(SiO4)25.03–5.25 eV0.0000On hull (stable)—15
AlSiNO0.31–0.86 eV0.4669Above hull—14
Al2CaO6Si4.29–4.62 eV0.0168Near hull (likely stable)—12
CaAl2SiO64.92–5.78 eV0.0221Stable112
Al16Ca8O64Si164.71 eV—Not assessed—15
AlCa0.5O4SiMetallic / not reported—Not assessed—15
Al2O5Si1.31–5.54 eV0.0000On hull (stable)—7
Al2BaO8Si24.33–4.91 eV0.0000On hull (stable)—9
BaAl2Si2O85.02 eV0.0000Stable19
Al2SiO54.30–6.19 eV0.0000Stable17
BaAl2(SiO4)25.04–5.30 eV0.0000On hull (stable)—9
Mg2Al4Si5O184.77–5.08 eV0.0000Stable18
Al4Mg2O18Si54.35–4.82 eV0.0000On hull (stable)—8
Al2O8Si2Sr0.28–4.70 eV0.0000On hull (stable)—6
AlNaO6Si24.54–5.23 eV0.0138Near hull (likely stable)—6
Sr2Al2SiO74.27–4.59 eV0.0000Stable16
Al2Li2O6Si4.63 eV0.0274Metastable—7
Al8O20Si43.96–5.45 eV—Not assessed—7
Al8Mg4O36Si104.82 eV—Not assessed—8
NaAlSi2O65.68 eV0.0000Stable16
Ca2Al2SiO74.45–4.59 eV0.0000Stable15
NaAl(SiO3)25.63 eV0.0302Metastable—6
SrAl2(SiO4)25.18 eV0.0000On hull (stable)—6
NaAlSiO40.44–5.48 eV0.0000Stable14
Al2O7SiSr24.21 eV0.0000On hull (stable)—6
AlNaO4Si2.80–4.80 eV0.0000On hull (stable)—4
Al2Na2O12Si45.25 eV—Not assessed—6
Al2Ca2O7Si3.21–4.33 eV0.0002On hull (stable)—5
Al4O10Si25.46–5.55 eV—Not assessed—7
LiAlSiO44.77–5.79 eV0.0000Stable13
AlNaO8Si30.35–5.77 eV0.0000On hull (stable)—2
AlLiO4Si4.69–5.05 eV0.0000On hull (stable)—3
BaAlSi5N7O24.08 eV0.0000Stable14
AlBaN7O2Si51.51–4.02 eV0.1467Above hull—4
Al8O32Si8Sr42.71 eV—Not assessed—6
AlLiO6Si24.90–5.37 eV0.0016Near hull (likely stable)—3
LiAlSi2O65.78 eV0.0000Stable13
LiAl(SiO3)25.28–5.76 eV0.0310Metastable—3
NaAlSi3O85.05–5.26 eV0.0000Stable12
Al2Si2O75.44–5.63 eV0.0053Stable12
AlCsO6Si24.77 eV0.0000On hull (stable)—3
AlLi3O5Si4.72 eV0.0000On hull (stable)—2
AlNO8SiY43.77 eV0.0384Metastable—2
Al4Ca4O14Si24.29 eV—Not assessed—5
CsAl(SiO3)25.05 eV0.0000On hull (stable)—3
Al2H4O9Si21.67–4.95 eV0.0180Near hull (likely stable)—0
AlKO4Si2.69–4.70 eV0.0000On hull (stable)—1
Li2Al2SiO6Metallic / not reported—Not assessed—7
Reference

Frequently Asked Questions

How many aluminosilicates and zeolite frameworks are in the database?

1,695 aluminosilicates and zeolite frameworks are tracked, of which 0 have multi-source DFT validation and 86 have documented synthesis routes.

More questions
What is the most data-rich aluminosilicates and zeolite framework?
Al2CaO8Si2 is the most thoroughly characterized, with 23 reported structures.
Which aluminosilicates and zeolite framework has the widest band gap?
Among the top compounds, Al2SiO5 has the widest reported DFT band gap (6.19 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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