ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD8312004

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Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
16816 3242080
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 
8 13  80  0.37155
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
0.3710.371  12401240
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
9.05.8
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
122 13.1713.1721.87  90.090.090.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Si141218294776111128158203
Si241120304877107130161202
Si341115274875106131150198
Si441220285276100142160198

Citation (as supplied by submitter): Pophale, R., Cheeseman, P. A., and Deem, M. W. A database of new zeolite-like materials. Physical Chemistry Chemical Physics, 13(27):12407-12412, 2011.

Submitted on April 6, 2011. Download CIF File

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.