dear Othman,
you might try a program called "buits" which allows, if I remember well,
to define the radius of a "probe" used to fill up empty space with an
irregular surface.
The reference is
Jordi Rius. J Appl Cryst (1991) 24, 187-189.
We used this program to determine void volumes in ionic conductors. For
a copy please contact the author
jordi.rius (at) icmab.es
best
Miguel
---
michele gregorkiewitz
Dip Scienze Fisiche, della Terra e dell'Ambiente
Università di Siena
via Laterina 8, I-53100 Siena
[email protected], +39'0577'233810
Il 2015-06-10 18:40 Othman Al Bahri ha scritto:
Dear all,
I am trying to calculate the void volume in a unit cell. I can
estimate the overall void volume manually by subtracting the occupied
space volume from the total unit cell volume using VESTA. I am,
however, interested in finding out whether inserting certain molecules
in the voids (without distorting the structure) is geometrically
possible. Is there a way to do this given the complexity of some
structures/superstructures and the large number of ways a molecule can
intercalate into a structure ?
Kind Regards,
Othman Al Bahri
UNSW - Sydney
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