Hello Sultan Akdag Turkay

I do not have access to the actual JPDS card, but I can give you the same information this card may have. An usual card would have a full description of the crystal structure, and then provide you the reflection list, as you can see in this card of SiO2 quartz. However, the cards don't provide the atomic positions.

The CIF files, instead, provide the description of the crystal structure and the atomic positions. And then using software like VESTA, you can calculate the powder pattern and the reflection list. This is what I did to get the informations about V4AlC3:

I found this paper, that describes the structure of V4AlC3 as the same as Ti4AlN3:

Crystal Structure of V4AlC3: A New Layered Ternary Carbide

DOI: 10.1111/j.1551-2916.2007.02136.x

So I looked for Ti4AlN3 CIF file in Crystallographic Open Database. Found an CIF describing an hexagonal cell with code 1526338, that was similar to the structure provided in this paper. Opened this CIF in VESTA, and changed Ti for V, and N for C, and adjusted the atomic positions and lattice parameters as described in the paper. So, I calculated the powder pattern and reflection list, as provided below. This is equivalent as the informations provides in a JCPDS card, and if you want to write a paper, this description is acceptable by most of journals.

Please, let me know if you have any more questions about this topic.

Best regards,

Ricardo Tadeu

A comment and question.

Ricardo's explanation is mostly quite correct and useful. However, the specific quartz card example he provides just happens to not have atom positions. Many many of the ICDD PDF entries do have atomic positions (>380000 of them, either from the original publication or based on cross-references).

The PDF database I have does not have any entry 97-016-3549. What material are you asking about and why does Ricardo talk about V4AlC3? what am I missing? As far as I can tell the whole question is:

Can anybody give me with JCPDS card PDF#97-016-3549?

Question

• Asked 5 days ago

Hello everyone,

I need PDF#97-016-3549 card for XRD analysis

Could someone please give me these PDF cards?

Thank you very much.

Thank you for the comment and explanation about the reference cards, w.s.l. Boyer . I looked for the PDF card and the only reference is this paper, and it says that V4AlC3 is 97-016-3549

https://www.sciencedirect.com/science/article/abs/pii/S246882312200431X

That's why I assumed it's V4AlC3.

Ricardo, I see. That is probably why the OP got the card number. However, that publication must have an error. ICDD PDF-5+ database (and previous versions) help information includes:

DATABASE – The database classification.

• 00 – Experimental Powder Diffraction Entries (ICDD)
• 01 – International Crystal Structure Database (ICSD, FIZ Karlsruhe, Germany)
• 02 – Cambridge Structure Database (CSD, CCDC Cambridge, UK)
• 03 – National Institute of Science & Technology (NIST, Gaithersburg, MD)
• 04 – Linus Pauling File (LPF, MPDS-Vitznau, Switzerland)
• 05 – ICDD Crystal Data File

The first two numbers indicate the source and 97- entries are not from the JCPDF/ICDD PDF database. The authors, or maybe their predecessors, of the publication you cite must have added the material as a custom entry in their XRD analysis software. Then, later, when publication time came, they forgot it was a custom entry, created by them.

All of the V4AlC3 entries in the current database are:

00-060-0062

00-069-0279

01-088-7480

04-016-1947

So, Sultan, if it is correct that you want V4AlC3 information, Roberto's is likely correct - the process he describes for obtaining a card when there is no database entry is exactly what practitioners do.

Here is the ICDD entry for one of the above (all of the entries agree closely on space group and lattice parameters, but differ some on relative intensities).

Sultan Akdag Turkay, How is it you choose that particular PDF record?

Many if not most compounds have more than one card for them. Different sources, different preparations lead to slightly different patterns. Maybe it is in the peak positions or relative intensities. Some samples may have included a second phase. Some records have more information than others. I don't know what ICDD does to vet a pattern before it is accepted into the database.

Therefore, you should be matching your sample to the available patterns and citing the one that best fits. I don't think you should be citing a particular card just because that it what someone else referenced. They may not have it right. (I have seen that error before.)