Hello,
I'm currently looking into doing a rietveld refinment of a multiple phase sample we got. One of the known phases is NaYbF4 in its cubic alpha phase. (ICDD 01-077-2043)
I know the lattice constants for it, but to be able to do an valid refinment in GSAS-II I would also need to add the atomic coordinates which I have trouble finding in accesable databases.
Thus far the only reasonable data I found was:
x y z
Na 0 0 0
Yb 1/2 1/2 1/2
F 1/4 1/4 1/4
But I doubt that this is correct for the phase.
Any help would be appreciated
Hello,
You can find attached the cif files for cubic NaYbF4. It looks that 01-077-2043 was now moved to 04-013-7405 on the database.
Let me know if everything is ok for you !
Fm-3m
a=5.41500
x, y ,z, wyckoff, occupancies :
Na1 Na 0.0 0.0 0.0 . 4 a 0.5
Yb2 Yb 0.0 0.0 0.0 . 4 a 0.5
F3 F 0.25 0.25 0.25 . 8 c 1.0
Kind regards,
Hello Oliver Bergmann
Where did you find this atomic coordinates you brought? In order to help you, we should have to see specifically what trouble your refinement has, probably about the peaks intensity. You doubt about the coordinates, and Dr Bastien Leclercq brought an interesting information about this phase in a PDF database. This is not an easy structure to find.
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