ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD8321339

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Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
5480 2331851
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 
43  57  0.20442
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
0.204  1745
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
5.32.6
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
143 10.8210.828.58  90.090.0120.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Si1411254369104139183223282
Si2411254369104139183223282
Si341023456896142173233281
Si44922446897129183234276
Si541023456896142173233281
Si64922446897129183234276

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 16, 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.