ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD3200086

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Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
8816 48117225
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 
12  88  0.66576
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
0.6650.665  
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
8.15.4
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
1 13.8313.8313.83  90.090.090.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Si1481428466294129153191
Si2481428466294129153191
Si3481428466294129153191
Si4481428466294129153191
Si5481428466294129153191
Si6481428466294129153191
Si7481428466294129153191
Si8481428466294129153191
Si9481428466294129153191
Si10481428466294129153191
Si11481428466294129153191
Si12481428466294129153191
Si13481428466294129153191
Si14481428466294129153191
Si15481428466294129153191
Si16481428466294129153191
Si17481428466294129153191
Si18481428466294129153191
Si19481428466294129153191
Si20481428466294129153191
Si21481428466294129153191
Si22481428466294129153191
Si23481428466294129153191
Si24481428466294129153191
Ti25661830487890138156194
Ti26661830487890138156194
Ti27661830487890138156194
Ti28661830487890138156194

Citation (as supplied by submitter): Predicted corner-sharing titanium silicates. A. Le Bail, Z. Kristallogr. Suppl. 26 (2007) 203-208.

Submitted on December 13, 2012. 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.