ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: IRR (ITQ-44)

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Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
15674 22959229
Pore size distribution.
% Pore Volume in Features Total Pore Volume
Channel Diameter (Å) Cage Diameter (Å)  
cm3
g
% of Total
Volume
< 44–6> 6 < 66–8> 8 
1 1 93  6  0.58969
Accessible volume and surface area as a function of molecule size.
Volume (cm3/g) Surface Area (m2/g)
Characteristic Molecule Diam. (Å)  Characteristic Molecule Diam. (Å)
2468  2468
0.5560.5480.5450.374  378630961195759
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
12.812.8
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
191 19.0319.0314.10  90.090.0120.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
T149172532487494108136
T2412162438516592120143
T348142434496681113154
T4412181831596775117144

Citation: Baerlocher, C. and McCusker, L. Database of Zeolite Structures. http://www.iza-structure.org/databases/, 2013. Accessed on April 23, 2013. Framework Type IRR (Material: ITQ-44)

Note: An oxygen radius of 1 Å is used throughout.

Citing ZEOMICS

Please acknowledge use of characterization results from ZEOMICS using the following citation:

First, E. L., Gounaris, C. E., Wei, J., and Floudas, C. A. Computational characterization of zeolite porous networks: an automated approach. Physical Chemistry Chemical Physics, 13(38):17339–17358, 2011.