ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD3200026

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Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
64126 1622548
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 
7 37 52  4  0.35952
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
0.3460.3220.188  11781080603
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
7.06.6
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
1 12.9012.909.23  90.090.090.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Ti1681432506498130154224
Ti2681432506498130154224
Ti3681432506498130154224
Ti4681432506498130154224
Si5491428486394129150212
Si6491428486394129150212
Si7491428486394129150212
Si8491428486394129150212
Si9491428486394129150212
Si10491428486394129150212
Si11491428486394129150212
Si12491428486394129150212
Si134101626487192131168196
Si144101626487192131168196
Si154101626487192131168196
Si164101626487192131168196
Si174101626487192131168196
Si184101626487192131168196
Si194101626487192131168196
Si204101626487192131168196

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

Submitted on December 17, 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.