Dear Rietveldians,
Can anybody give an explanation of a severe discrepancy in the experimentally
measured Reference Intensity Ratios (RIR) and those calculated from structure
for some metals, such as Zn, Ti, Cd etc. in the ICDD PDF?
In particular for Zn, the experimental RIR from ICDD PDF 00-0
>I am, however, interested in finding out
>whether inserting certain molecules
>in the voids (without distorting the structure)
>is geometrically possible.
You may use FOX: http://fox.vincefn.net/
There you can insert guest molecules into the structure cell, set up their
flexibility (or use as ri
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
Hi Othman
>I am, however, interested in finding out whether inserting certain
molecules in the voids
>(without distorting the structure) is geometrically possible
Use distance penalties/restraints such anti-bumping etc. and then minimize
on the restraints/penalties by refining the molecul
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 (wi
