ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: ITW (ITQ-12)

Display using: Java (faster performance) | HTML5 (wider compatibility)

Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
7226 1341442
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 
10  90  0.32758
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
0.312  996
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
5.43.4
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
12 10.4515.038.95  90.0105.690.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
T141223365687121149181231
T24919386183110149194234
T34919386282108152197229

Citation: Baerlocher, C. and McCusker, L. Database of Zeolite Structures. http://www.iza-structure.org/databases/, 2013. Accessed on April 23, 2013. Framework Type ITW (Material: ITQ-12)

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.