ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: PCOD3200052

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Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
8014 44519108
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 
18  12 70  0.38761
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
0.387  1552
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
7.63.2
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
1 12.1112.1113.47  90.090.0120.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Ti161224424890116180186222
Ti261224424890116180186222
Si341020376079120153187238
Si441020376079120153187238
Si541020376079120153187238
Si641020376079120153187238
Si741020376079120153187238
Si841020376079120153187238
Si941020376079120153187238
Si1041020376079120153187238
Si1141020376079120153187238
Si1241020376079120153187238
Si1341020376079120153187238
Si1441020376079120153187238
Si154819375892106145183250
Si164819375892106145183250
Si174819375892106145183250
Si184819375892106145183250
Si194819375892106145183250
Si204819375892106145183250
Si214819375892106145183250
Si224819375892106145183250
Si234819375892106145183250
Si244819375892106145183250
Si254819375892106145183250
Si264819375892106145183250

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

Submitted on December 19, 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.