[GSAS-II] Requesting guidance on reading a CIF file via GSAS-II

[Rawat, Abhishek]

Dear Leopoldo.
Thanks for the suggestion.
It worked nicely. Much appreciated.

Thanks and regards
Abhishek Rawat
Graduate Teaching Assistant
Chemistry and Biochemistry- UTA
________________________________
From: Leopoldo Suescun <leopoldo at fq.edu.uy>
Sent: Thursday, October 3, 2024 8:29 PM
To: Rawat, Abhishek <axr5407 at mavs.uta.edu>
Cc: gsas-ii at aps.anl.gov <gsas-ii at aps.anl.gov>
Subject: Re: [GSAS-II] Requesting guidance on reading a CIF file via GSAS-II


[External]

Dear Abishek Rawat,
Cu+3 is not a frequent oxidation state of Cu therefore the atomic scattering factors are not available in most refinement programs.
I suggest you make all atoms neutral Ag, Cu and O. You will get the same response without the error.
You can do this in the input CIF file or in the atoms tab in GSAS II.
Otherwise you will need to find the atomic scattering factor parameters for Cu+3 and input them in GSAS II to obtain an almost non distinguishable result.
Best of luck.
Leo

El jue, 3 de oct de 2024, 20:13, Rawat, Abhishek via GSAS-II <gsas-ii at aps.anl.gov<mailto:gsas-ii at aps.anl.gov>> escribió:
Dear Concerned person, Hope this email finds you well. I am using GSAS-II to refine my XRD data. I have an unusual composition which has copper atoms in a +3 oxidation state. GSAS gives an error message when uploading the CIF because of the
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Dear Concerned person,
Hope this email finds you well.

I am using GSAS-II to refine my XRD data. I have an unusual composition which has copper atoms in a +3 oxidation state. GSAS gives an error message when uploading the CIF because of the Cu +3 state. Is there any solution to this issue?
The composition is AgCuO2; copper has been reported in the +3 state by the researchers and in the submitted PXRD database files. How to sort this issue? Your guidance would be much appreciated.


Thanks and regards
Abhishek Rawat
Graduate Teaching Assistant
Chemistry and Biochemistry- UTA
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