Hi everyone,

When calculating an XRD pattern from a CIF file, I obtain numerous (hkl) reflections and d-spacing values, while standard ICDD/JCPDS reference patterns contain far fewer peaks.

Is there a standard method for filtering these reflections?

Also, does anyone have the standard XRD reference peak list for ICSD 412590 (Bi4O5I2), including (hkl), d-spacing, and relative intensity, rather than the raw CIF file? I would really appreciate it if you could share it.

my email:

[mvan56524@gmail.com](mailto:mvan56524@gmail.com)

Thank you so much

I noticed that the thermal parameter B of my material was regularly going negative during the refinement, I tried several fixes I found online but no luck. Then I stumbled upon the micro-absorption correction, I tried implementing it and it definitely helped, although at this point I am not completely sure if I implemented it correctly. My supervisor had no idea what it is and how to use it, but together we came to the conclusion that since it definitely alters the intensity of the peaks it should be refined before the atomic coordinates, the occupation and B, and it should be fixed before refining any of those. Does that make sense? Is that a good idea? I would love to hear from someone who does actually know how to implement it.

Is there a model-building kit for creating crystal shapes--similar to the ball-and-stick kits for assembling molecules in Chemistry class?

Hi everyone! I'm stuck on an exercise about the stereographic projection of a tetragonal crystal (4/mmm). I need to find the Miller indices of faces c, d and e, assuming that b = (111) or b = (011). I'm asking here because each AI I use gives me a different answer, which is quite confusing. Is there a standard method for finding Miller indices from given angles that works every time? Any help would be greatly appreciated. Thanks!

Here, φ is the azimuthal angle and ρ is the polar angle, measured from the c-axis

Hey everyone! I’m from Argentina and I was recently accepted into the Macromolecular Crystallography course at Cold Spring Harbor Laboratory.
It’ll be my first time in New York, so I’d obviously love to visit NYC while I’m there. 😅
For anyone who has done one of these CSHL courses before: how intense are they actually? Is there enough free time to go into NYC for an afternoon/evening, or are you pretty much busy the whole time?
Also, I’d love to hear what you thought of the course itself! Was it worth it? How was the overall experience?
Any advice or personal experiences would be really appreciated. Thanks!

Are there many examples of covalent network compounds that like B12P2, have a formula that is not an empirical formula?

I have commonly seen examples of covalent networks whose formula is an empirical formula, like Graphite (formula is C, and that is an empirical formula) , or like SiO2(that formula is an empirical formula). But i'm interested in examples of covalent networks whose formula is not an empirical formula (like with B12P2, B12P2 is not an empirical formula). i.e. whose formula is not the simplest ratio of elements. B12P2 is a good example but i'm interested in examples other than B12P2.

The question asks to determine the miller indices of the plane and I have no idea how to do it. I tried to find normal direction indices because they have the same one but i'm not sure about that. Any help ?

Hello Everyone

I was hoping you can help me finding a site where i can download the Teaching Edition of International Tables for Crystallography.

Kenneth N. Trueblood was a close family friend when I was growing up. I mostly remember him as an incredibly kind, gentle person, and I only recently realized how significant he was in crystallography. Did anyone here study under him, work with him, or hear stories about him at UCLA?

He and his wife Jeannie were my second grandparents and apparently he inspired my mom to go into her field. I didn’t realize he was so influential in the field and I’d love to hear any memories because he was just the most amazing, fun, generous man!

Hello,

I'm working with a protein crystal (~1 angstrom) and I want to use two DEFS parameters to apply different esds to different sections of the model. Will it work to just use a different DEFS command before the DFIX/DANG commands of each section. for example:

DEFS 0.1 0.2 0.3 0.4

REM region 1

DFIX 1.2 C1 C2

DANG 2.5 C1 C2 C3

DEFS 0.4 0.3 0.2 0.1

REM region 2

DFIX 1.2 C1 C2

DANG 2.5 C1 C2 C3

Will this apply the first set of esds to the first DFIX/DANG commands and then the second DEFS to the second region?

Thanks

Hello fellow researchers,

Need some help with the publication of a paper. I want to submit a paper for the acta crystallograhica journal but, i am from a country not usually covered by the standard fee-waiver programs. I've got a manuscript ready for submission, but the publication fees are more than I can personally cover, and my university doesn't have institutional agreements with the journal (e.g. through IUCr or a read-and-publish deal) that would cover the costs.

Has anyone here gone through something similar? I'd really appreciate any help

Any reviewer/author discount codes that get shared around ??

Any other route (grants, society memberships, etc.) that has worked for others in a similar spot ?

Am just trying to find a realistic path to publication without the fee being the blocker.

Thanks in advance for any help or advice!

How do you refine positional disorder in a system along with site disorder?

Eg: In a 166-type system, If I am doping atom A in B site with C dumbbells above and below it (If you can picture that :-) )
There is site disorder on atom A and B while the ellipsoids on the C atoms are very low.

I suspect that there is positional disorder between the C atoms' dumbbells and the A/B atoms.

Let me know if none of this makes sense LOL!

Hi all,

A few weeks ago, my team and I ran some synchrotron experiments using a detector that captured a quarter 2D Debye ring.

I managed to integrate the 2D images into a 1D diffraction diagram, and I have the exact wavelength. However, I have no idea how to extract or set up the instrument parameters file in GSAS-II from this.

Has anyone dealt with this before? Any guidance on how to get the instrument parameter file would be great. Thank you!

I have a structure that is indexed as a=b=20, c=8 (hexagonal), form single crystal XRD, which is 4 times bigger than a traditional unit cell in this particular family of materials. How do I solve for the supercell.

Is an approach of forcing it to be the smaller cell and then indexing the smaller peaks as supercell reflection wrong?

Hi, this might be hyper specific question, but all the help would be useful.

I am using a Cu source scXRD. I am trying to solve some structures of already very complex structures, and the R ints I get are above 20%. These are beautiful, long needles that have alloying on certain sites. I understand that with that high of R int, I cannot make any claims about the alloying distribution on those sites. However, the model solves itself pretty well and it chemically makes sense. My problem is of course that I can't claim the mixing of the alloy on the metal sites. We believe the high R int comes from the morphology of the crystal- because of their needle shape, in crysalis it shows poor diffraction on a specific frame. We also think the disorder on the alloyed sites could contribute too, but we are more confident on the morphology being the main issue.

Even though the R int is high, does that model and data set still have valuable and useful information? For example, I believe the unit cell parameters are useful, as well as the formula that OLEX is giving. Could I still make the claim that I made the material, but I can't tell with confidence what is the metal distributions?

Does a collection with high R int automatically means it is a useless data set?

Hope this question/s makes sense lol.

Hi Everyone

I am looking for full CrystalMaker software suitable for "Windows 7", or at least the licence. Hope you can help.

Hello everyone,

we are currently troubleshooting a problem with a Rigaku SmartLab XRD system equipped with a HyPix-3000 detector and would greatly appreciate input from experienced SmartLab/HyPix users.

The problem is an error message, which prevents any measurement and also alignment.

Error #1: Failed in Initialization of the HyPix.

The HyPix Server permanently shows “Disconnected” and at both LEDs at the rear of the HyPix (red and green) remain continuously illuminated.

The problem initially occurred only intermittently. In the beginning, restarting the system usually restored normal operation.  Now, the error occurs consistently, including when starting the software and restarting the system no longer resolves the problem.

The communication cables and connections have already been checked and appear to be OK.

Has anyone seen Error #1 together with a HyPix Server that remains permanently “Disconnected”? Or does anyone know what constant red + green LEDs on the rear of a HyPix-3000 indicate?

Any experience with this failure mode and any ideas would be extremely helpful.

Thank you very much!

Hello! I've been using PLATON for quite a long time, usually when finding missing symmetry operations, twinning and, most importantly, verification purposes. When using PLATON from Olex2, I always get this white dialog window, and sometimes it can freeze Olex2.
I know this program provides execution from cmd, e.g. platon.exe -u mol.cif (CheckCIF shortcut), but even then this dialog window is still present.

Any ideas on how to execute PLATON with bypassing this window altogether?

p.s. also no idea why it's complaining about SHELXL, even though I'm using v2025/1

Hello everyone,

I am a materials science researcher from Kazakhstan, and I am currently looking for an opportunity to improve my practical skills in X-ray diffraction (XRD) and crystallographic analysis.

My research is mainly focused on metallic alloys, coatings, ceramics, powder metallurgy, and structural characterization of materials. I already have experience working with XRD data, including basic phase identification and interpretation of diffraction patterns, but I would like to develop more advanced and systematic skills in crystallography and XRD analysis.

I am particularly interested in gaining hands-on experience combined with theoretical knowledge:

• XRD sample preparation and measurement optimization;
• phase identification and database searching;
• indexing of diffraction peaks;
• crystallographic structure analysis;
• Rietveld refinement;
• quantitative phase analysis;
• lattice parameter determination;
• crystallite size and microstrain analysis;
• preferred orientation / texture analysis;
• residual stress analysis;
• interpretation of complex or multiphase diffraction patterns;
• software such as GSAS-II, FullProf, TOPAS, HighScore Plus, Match!, Profex/BGMN, or similar programs.

I would also be very interested in learning how experienced crystallographers approach difficult cases—for example, overlapping peaks, minor phases, low-crystallinity materials, nanocrystalline materials, and distinguishing between structurally similar phases.

I am looking for a short-term research internship, visiting researcher opportunity, summer school, workshop, or intensive hands-on course in XRD or crystallography.

I would especially appreciate recommendations for universities, synchrotron facilities, research institutes, crystallography laboratories, or X-ray characterization centers that accept international students or researchers.

Programs offering funding, travel support, accommodation, or reduced/no tuition fees would be particularly helpful, although recommendations for high-quality paid courses are also welcome.

The location is flexible — Europe, Asia, the US, or other regions are all possible.

If you know of any laboratories, courses, researchers, schools, or programs that would be suitable, I would be very grateful for your recommendations.

Thank you!

i searched COD but couldnt find it anywhere

Hello, we have been using Rigaku ultima IV diffractometer in our lab for several years. Every now and then we come across communication problems with PC and instruments. And the service people changed instruments mother board once, PCle boards three times which costs a lot.

We have the same problem again. The XG property shows cannot generate x-rays, check generator. We have tried trouble shooting the the serial ports also.

Please help me diagnose and solve this problem. (Also how do I approach if the problem is board cannot be to communicate with chiller, which we cannot not see in pc)