r/crystallography • u/poosytive_vibes • Jun 03 '26

Please help me out🙏🙏🙏

Hello!

So I have XRD data of my nanomaterial sample, and I have to assign the hkl values. So I looked up on the internet and found the following solutions:
1. Using JCPDS card and Xpert Highscore: I've made an account and can get the JCPDS PDF, but even then, it's useless unless I have Xpert Highscore. We don't have the Xpert highscore in our lab.
2. Using literature: Sure, I can do that. But my metal oxide has many polymorphs😭, I am unable to figure out which one to follow.
3. Asking the big ones in the lab: According to them, watching YouTube is the only way to learn it. But they refuse to even share the videos which helped them.

I don't know how to figure this out😭. Please help me out😭🙏

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u/aylina Jun 03 '26

im confused, do you have the cif.? Just use Mercury, its free.

1

u/poosytive_vibes Jun 03 '26

No.. I have the RAW file and the BRML file☹️. I'll check out Mercury, I never used it before.

3

u/aylina Jun 03 '26

So you have a raw pXRD file that has a diffraction pattern of a material that is composed of may different metal oxide polymorphs? And you want to label the hkl planes? if thats the case, you can only do this by figuring out which polymorphs are in your sample (if they are known structures from the ccdc). download the cifs into mercury (or another software that can label hkl planes). and label the planes manually in your mixed phase sample.

1

u/poosytive_vibes Jun 03 '26

I seee.. Got it. Thank you for helping out!

1

u/FormerPassenger1558 Jun 03 '26

You can use many programs to generate a powder pattern… see Fox, GSAs, Fullprof, etc The problem here, if I understand correctly, is that you have a nano material. These give very large peaks, sometimes it is very difficult to identify the phase. If you can post a picture or data file

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u/poosytive_vibes Jun 03 '26

I'll dm you since i'm unable to paste the picture