ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: DFT (DAF-2)

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Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
2432 52613
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 
27 11  62  0.33159
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
0.3310.240  18051365
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
5.74.3
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
131 7.087.089.02  90.090.090.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
T141021365579106138175215

Citation: Baerlocher, C. and McCusker, L. Database of Zeolite Structures. http://www.iza-structure.org/databases/, 2013. Accessed on April 23, 2013. Framework Type DFT (Material: DAF-2)

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.