ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD8261287

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Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
288176 243656101
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 
22  78  0.36162
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
0.317  1948
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
5.63.7
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
63 9.7631.2618.38  90.090.090.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Si148132236537295125162
Si2491626405779108138165
Si3491522335073100129161
Si4491522334971101133161
Si5491624334976106131157
Si6481425415978101132171

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 March 17, 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.