Hi,
Platon provides a reliable estimate of volumes of voids. However, it does
not, in fact it can't, tell you more about their shapes. But what is known
are approximate volumes taken in structures by typical molecules, mostly
by solvents. Of course, some flexible molecules could happen to be a
source of fun ... Having calculated a volume of your molecule you can
estimate if it could principally fit.
Hope it helps,
Lubo
On Wed, 10 Jun 2015, Othman Al Bahri wrote:
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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