ZEOMICS - Zeolite Pore Characterization Web Tool

View Structure: Labuntsovite

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Number of topological features per unit cell.
AtomsPortalsChannelsCages JunctionsConnections
8068 741114
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 
19  81  0.18739
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
0.187  992
Pore characterization quantities.
Largest Cavity
Diameter (Å)
Pore Limiting
Diameter (Å)
5.23.5
Unit cell parameters.
Space
Group
  Cell Lengths (Å) Cell Angles (deg.)
 abc αβγ
12 14.3313.837.79  90.0117.190.0
International Tables for Crystallography A (2006).
Coordination sequences.
T-atom NameCoordination Sequence (to Shell 10)
Si1412295180117156203259318
Si2412295180117156203259318
Ti1614285286112156206260316
Ti2614285286112156206260316

Citation (as supplied by submitter): Rastsvetaeva R K, Chukanov N V, Pekov I V, Shlyukova Z V, Khomyakov A P. Structures of two potassium-rich labuntsovites in relation to the crystal chemistry of minerals of the labuntsovite-nenadkevichite family. Crystallography Reports 43 (1998) 820-827.

Submitted on November 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.