Dear all,
I am dealing with some crystal structure in which it is possible to replace Br- anions with Cl- anions. I am trying the refinement by setting the occupancy factor according to the molar fraction used to grow the crystals.
I am wondering if it is possible to define and use a fictitious atom with a Scattering Factor that is a function of the composition. I.e. for the 50/50 I can successfully use the SF of the Cobalt, although it seems to be a "reasonable" approximation, it cannot be accepted. Do you know whether there is any "elegant" way to do that?
Thank you very much in advance,
Simo.
The easiest way to do this is to refine two separate atoms, one Cl and one Br, with the desired occupancy. Use an EXYZ constraint to fix the atoms to the same position.
Is there any reason to believe that the composition in crystal should resemble the solution composition? If no, as Aidan suggested, use EXYZ instruction to fix atoms at the same position and refine the occupancies of Cl and Br as a new variable (like in any disorder). Please let me know how the occupancies refined. Good luck!
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