Crystal Structure of Prussian Blue (image made with CrystalMaker).

I open this Editorial with a personal view. We are clearly living in strange and difficult times. Apart from the obvious concerns about conflicts throughout the world, which I need not elaborate on here, as a scientist and confirmed internationalist, I worry about the growth of anti-science movements in recent years. Where science and scientists were once widely respected, there now seems to be a shift in tone and public trust. It is in this context that the role of rigorous, independent scientific publishing feels more vital than ever.

The growth of fake publications is particularly alarming. The financial viability of our Union depends critically on the success of its publications, and therefore, the IUCr, through its Journals Commission, always strives to maintain the highest standards possible in its publications. It is a fact that scientific frauds and errors have always appeared in the literature from time to time; for example, the famous cases of the midwife toad, described by Paul Kammerer, or the Piltdown forgery by Charles Dawson. Sometimes, it is more a matter of wishful thinking by the scientist in question, such as in the “discovery” of so-called N-rays by Prosper-René Blondlot in 1903. The reason for this is the pressure on scientists to publish in order to establish a reputation or gain promotion. In recent times, the number of such dubious and frankly fraudulent papers has been increasing, and some have even managed to get published, even in reputable journals, despite being reviewed by peers.

Within my own field of research, I have recently observed numerous instances of data manipulation, such as the copying and pasting of different regions of powder diffraction patterns into other patterns or the use of artificial intelligence. For instance, one paper that I reviewed a few weeks ago claimed to have derived a crystal structure of a perovskite phase using powder diffraction and refined it using the Rietveld program. However, no actual results, such as atomic coordinates, were provided in the manuscript. I requested the crystallographic information, and when I eventually received it, I entered the atomic coordinates into a crystal plotting program and found that the refined structure was complete garbage despite the authors achieving a good fit to the powder data.

The reputable scientific journals (and, unfortunately, there are many disreputable ones today) make great efforts to reject such papers. The IUCr has especially established itself as one of the leading organizations in scrutinising submitted papers. As a result, our journals have become among the most reliable and high-quality in the world. To see examples of the kind of nonsense being submitted these days, take a look at the website https://pubpeer.com/ and enter a topic in the search box. I think you will be surprised. On the one hand, it might be thought amusing to read the examples, but there is a serious side to this, namely the pollution of the scientific literature. This can be harmful even for Society in general; witness the debacle over the MMR vaccine and autism.

Okay, that’s enough ranting for now. As I described in my Editorial in Issue 1 this year (link), I was invited by the Royal Society to participate in a short film about my PhD supervisor, Professor Dame Kathleen Lonsdale, celebrating 80 years since she was admitted as one of the first two female Fellows. The filming took place in the same laboratory where I conducted my graduate work, and in fact, precisely at the spot where she first interviewed me in early 1965 for a graduate studentship. This was also the very spot where, in 1967, she and I were interviewed by the BBC for a film to be shown that evening on the 10:00 news. The interview consisted of having me pour liquid nitrogen into a Dewar, accompanied by a dramatic cloud of vapour (great TV!), while we appeared to be chatting together. The date was June 5th, and on that day, the 6-day war broke out in the Middle East. The result was that the interview was never broadcast; it may still exist somewhere in the BBC archives. The Royal Society film is now available for viewing at https://www.youtube.com/watch?v=Jwcf23XJ8vI.

I mentioned in that Editorial that I had an accidental exposure to the X-rays, so let me expand on that so that you can get a better feel for what it was like years ago. Unbelievably, our X-ray sets had no protective screens, something that would be unthinkable and disallowed today. Now, in order to expose the X-ray film, we used to push the camera with enclosed film up to the window of an X-ray tube, wrap some lead sheet around the collimator to inhibit stray radiation, and then push a sliding shutter from closed to open positions to make the exposure. After exposure for the required time, typically 1 hour or so, the procedure was to slide the shutter to the closed position, pull the camera away, and for safety place a lead cap over the tube window.

One day, someone had a brilliant idea to make the procedure safer by inserting a zinc sulfide screen around the X-ray window, so that it would fluoresce if X-rays were still being emitted by accident. On one occasion, I had been teaching a chemistry undergraduate how to take these photographs, and after setting up the exposure, he went off to lunch. I went into the laboratory and, thinking that the exposure time was up, pushed the shutter to the closed position, pulled the camera away, and attached the lead cap. Now, the zinc sulfide screen was known to continue fluorescing for several seconds after the X-ray beam was closed, but I thought to myself that the glow this time seemed rather brighter than usual. So I removed the cap and saw that the screen was still glowing brightly. I replaced the cap and then, to check, removed it again; it was still glowing brightly. To my horror, I then saw that the shutter was in the open position; I must have received a huge dose of X-rays. What had happened was that the student, before going to lunch, had closed the shutter without telling me, and I had assumed that it was still open!

Some years later, when more “fail-safe” systems were introduced, I managed to acquire an X-ray burn on my hand when an automatic shutter system failed on a diffractometer. The burn lasted years, and some 40 years after the event, I can still sometimes see signs of it. I recall an X-ray engineer, Charlie Lambarth, working for the Todd Research company, the sort of eccentric character that one rarely comes across these days. He used to travel all over the country to service X-ray generators. He always ended his visit by looking through the collimators directly at the X-ray source in order to be sure that all was working correctly. One Saturday he went into hospital to have an eye removed. The next day he was back driving his Rolls-Royce at high speed down the motorways! They don’t make them like that any more! Kathleen Lonsdale once told me that in the 1920s and 1930s, it was normal procedure to look through the collimator directly at the X-ray source as part of the process of lining up the cameras. It is likely that exposure to X-rays like this contributed to her death on April 1st 1971, at the age of 69.

Anyway, what do we have in the current issue? First of all, Istvan and Magdolna Hargittai have written a splendid account of the great scientists who have come from the University of Vienna (link), many of whom later became Nobel laureates. The Hargittais have written numerous excellent articles for the IUCr Newsletter, all of which make for great reading. I am grateful to them for making so many regular and entertaining contributions. By the way, Istvan has just published a new book called Microphone in hand: interviews, forewords, reviews: revelations from a scientist and about a scientist (Hargittai, 2025).

In the last issue, we had a detailed obituary about the late Alan Mackay (again by Istvan Hargittai), which is well worth a read (link). Alan was the most original scientific thinker whom I have known. I recall, while attending classes at Birkbeck College London together with the late Howard Flack (link), receiving numerous lectures from him on how to draw pictures of crystals. We thought it was boring at the time, but in retrospect, I realise now just how valuable this was for my later research. Alan had a formidable knowledge on a huge range of topics, very reminiscent of the great Desmond Bernal. He was a genuine intellectual and fascinating to talk with. Although not well known amongst many in the scientific community, one of his most important contributions to the science of crystals was in challenging the accepted crystallographic wisdom known as the “crystallographic restriction theorem”, namely that crystals can only have 2, 3, 4 and 6-fold symmetry and that therefore it is impossible to find 5 or 7-fold symmetry in real crystals. Alan was an early pioneer in promoting the idea that it should be possible to find crystals that do not fit the restriction theorem. Indeed, it was this that underpinned the later discovery of the so-called quasicrystals by Dan Shechtman, who received the Nobel Prize in 2011. This discovery overturned all our previous misconceptions about the symmetry of crystals. For the current issue, I also received a letter from Ivan Leban in Ljubljana (link), again on Alan Mackay.

I was pleased to receive an elegant contribution from Stefan Canossa (link) detailing his findings on Islamic artwork, which he discovered during a visit to Morocco. You will see there many beautiful examples of tilework exhibiting both symmetry and occasional symmetry-breaking. The Islamic world is especially rich in symmetric and asymmetric designs, such as in Turkey and Iran.

It is always sad to have to publish obituaries, often of old friends. In this issue, we report the death of Hartmut Bärnighausen (link). I met him many years ago, at the IUCr Congress in Hamburg, I think. I recall him as a very pleasant person. If I recall correctly, he had a poster that showed a family tree of group-subgroup relationships. Today, this way of presenting relationships between crystal structures, especially where phase transitions occur, is standard procedure. A good example is the following widely used Bärnighausen-style tree taken from Howard & Stokes (1998) to describe the tilts of octahedra in perovskites.

I recommend the book Symmetry relationships between crystal structures by Ulrich Müller (Müller, 2013), where the Bärnighausen trees are used extensively.

References

Hargittai, I. (2025). Microphone in hand: interviews, forewords, reviews: revelations from a scientist and about a scientist. World Scientific Publishing. 

Howard, C. J. & Stokes, H. T. (1998). Acta Cryst. B54, 782–789. 

Müller, U. (2013). Symmetry relationships between crystal structures, 1st ed., IUCr Texts on Crystallography. Oxford University Press. 

Speakers in the ‘Phase transition’ session of the BCA Spring Meeting 2025 (from left): Dr Sam Thompson, Eliza Dempsey, Dr Struan Simpson (session chair), Dr Rebecca Scatena and Dr Farheen N. Sayed.

I came to know about the BCA almost serendipitously when I was trying to get in touch with one of our in-house diffraction experts and received an automatic response informing me that he was attending the 2024 BCA Spring Meeting. At that time it was too late and I had missed the opportunity to attend the meeting. Regrettably, as is often the case with us in academia, I missed the registration deadline again for the 2025 meeting! Still persistent in my desire to join the conference this year, I sent an email to the organisers asking if I could still register for the conference and at least present a research poster. Thankfully, I received an encouraging response and was able to register for attending and presenting a poster at the conference. My enthusiasm received an additional boost when Dr Struan Simpson, who was due to chair the session on phase transitions, offered me the opportunity to deliver a research talk due to a last-minute cancellation. Better late than never - I had managed to secure an opportunity to present a poster as well as a talk at the BCA 2025!

To make up for the lost opportunity from 2024, I also registered to attend the Early Stage Crystallographers Group (ESCG) satellite meeting, usually held one day prior to the start of the main conference. The three sessions of the ESCG meeting had the perfect mix of talks on diverse topics - crystallography research being done at universities as well as large-scale facilities, development of new functional materials, as well as fundamental areas that will be the focus of future development. I was amazed by the quality of talks delivered by young researchers who had just started their careers and their enthusiasm in collaboration with other researchers, evidenced through active interactions during Q&A sessions and breaks between talks.

In the main meeting, apart from the plenary and prized talks, presentations were categorised into physical, biological and chemical crystallography groups, giving equal opportunities for researchers to represent and engage with all major fields of crystallography. A crucial characteristic of the conference was the presence of numerous UK experts in crystallography, not just as speakers but also as the session chairs and attendees. This reflected the sincerity of the crystallography community in the UK to foster exchange of ideas and develop interdisciplinary collaborations.

As a Faraday Institute Postdoctoral Research Associate (PDRA), I work on the characterisation of positive electrode (cathode) materials, particularly their crystal structures, both for long and short range ordering. I started my research career as a solid-state chemist, focusing on material synthetic approaches for tuning structure to achieve desired properties. In my current role, I extensively use synchrotron X-ray diffraction, X-ray absorption spectroscopy, neutron diffraction and solid-state NMR to evaluate battery materials – both in the pristine as well as the cycled states. I have also been investigating coating-cathode interactions in high pressure sintered thin film stacks, developed through a layer-by-layer approach. While investigating lithium-rich coating materials for cathodes, I identified new compositions with unsolved crystal structures. I presented a poster on this topic titled ‘Structural characterisation of new Li-rich d⁰ metal containing phases via combined diffraction, EXAFS and NMR spectroscopy’ at the BCA. During the poster session, I had insightful and productive discussion on my presented work with fellow attendees. I am extremely happy to have received the IUCr poster prize for this presentation. I am thankful to the BCA for having given me this opportunity, and to the IUCr for sponsoring the prize. During the poster session I also got the opportunity to interact with other poster presenters, notably with Dr Rebecca Scatena (from the I16 beamline, Diamond Light Source). Dr Scatena and I spoke in length about the characterisation of magnetic scattering - an area in which I have recently developed a deep interest.

Among all the excellent talks, Professor Emma McCabe and Professor Robert Palgrave‘s presentation stood out the most to me. They reflected the breadth of topics that crystallography covers, beyond the limit of finding a perfect structure match, demonstrating how the crucial know-how of symmetry dependent structure-property relationships and order-disorder can be used to drive materials discovery. The other highlights were the tutorial style talks by Professor Alexandra Gibbs and Dr Struan Simpson, and method development talks by Ms Celine Beck, Dr Sam Lewis and Dr Rebecca Scatena.

In parallel to the academic representation, the BCA also provided a very good platform to industrial stakeholders to showcase their available capabilities in instrumentation and computation, through exhibits and talks designed for supporting the advancement of crystallography research. I thoroughly enjoyed visiting the exhibition stalls (and collecting stamps!) as it encouraged conversations centred around common goals for academic as well as industrial research in crystallography, showing that these two fields are not mutually exclusive.

Attending this conference has motivated me to become a member of the BCA. I wish to support the excellent ongoing initiatives to unite all crystallographers in the UK on a single platform. After the conference, I also gave a talk in my group in Cambridge, summarising my experiences at the conference and encouraging my colleagues to attend the future BCA meetings. I eagerly look forward to future continuous engagement with fellow BCA members as we progress further in the field.

Dr Farheen N. Sayed
FI-PDRA, Yusuf Hamied Department of Chemistry
University of Cambridge

Lysozyme protein crystals grown by the student participants (August 2024).

The Structural Nucleic Acid Anticancer Research Society, Inc. (STARS) is a student-led non-profit organization dedicated to engaging and empowering students in crystal-growing, crystallography, and therapeutic research. STARS has organized over 12 events and programs, such as crystal-growing competitions, crystallography workshops and lecture series sessions, over the past four years with 380+ participants cumulatively. We are dedicated to providing valuable scientific and educational skill sets to K-12th and university students through STARS club branch activities and outreach programs tailored to the students' education background and scientific interests. Survey data show that students often enjoy the opportunity to work with research-grade equipment, network with professors, and learn about crystallography research in extracurricular settings. The skills, such as micropipetting, analyzing macromolecular data and learning how experiments can be set up to investigate therapeutic questions, not only can be important for any type of scientific research, which students may use for their own research endeavors, but also can show students a glimpse of what real research is like in a crystallography and therapeutic drug discovery setting for the treatment of diseases.

Over the last couple of years, STARS has been supported by the American Crystallographic Association (ACA), the ACA conference attendees, Hampton Research, Bruker, Dectris USA, and Eppendorf. Their support enabled our 2022 Cobb Country Crystal-Growing Competition Awards Ceremony, the 2024 Crystallography Workshops (five of them), and the 2025 Georgia Tech and 2025 Dodgen MS Crystallography Workshops.

So far, STARS already has two STARS branches, where student leaders bring STARS programming and outreach to life. However, to truly provide all students crystal-growing and crystallography opportunities to learn valuable scientific skills and be inspired in research for the treatment of diseases, STARS is (1) streamlining its club programming and outreach activities with clear guidance and handouts, which will enable our programs to scale up; (2) fostering inter-STARS branch communications and collaborations to form a network of research-focused students through our annual STARS meetings; (3) enabling students more accessible opportunities to give presentations at national crystallographic conferences through the STARS Travel Grant; and (4) engaging more K-12th and undergraduate students in not only inorganic crystal growing but also protein crystallography through crystallography competitions of proteins (such as with lysozyme, the chicken egg white protein).

These programmes and ambitions that STARS has for all students are STARS’ true values and the purpose of its existence. We are looking for fellow student collaborators who are dedicated to crystallography and structural biology research and who would like to help build on our mission by starting STARS branches to reach students with these programmes in your local communities.

Crystallography is unique among fields of sciences and is a suitable vehicle to introduce students to research by inherently being important for therapeutic development for the treatment of diseases; inherently being relatively easier to teach, learn and apply; and simultaneously being very captivating and naturally beautiful to students.

If you may be interested in this endeavor of bringing the love of science and research to your local community through crystallography and structural biology while having program support provided by STARS, please contact us with your interest.

We are excited to work on this mission to strengthen the science and research understanding of all students everywhere, together.

Susanna Huang, Georgia Institute of Technology and Structural Nucleic Acid Anticancer Research Society
Communication: [email protected]

Structural Nucleic Acid Anticancer Research Society, Inc. (STARS)
501(c)(3) tax-exempt status pending
https://www.starsanticancer.org
Email: [email protected] 

X-ray diffraction (XRD) is a material characterization method that is fundamental in establishing structure-property relationships for crystalline materials. The benefit of the technology is that it is non-destructive: materials do not typically change or degrade when exposed to the X-ray beam. Moreover, the beam can penetrate deep into materials in order to investigate bulk properties rather than just the surface. Thus, XRD enables users to investigate processes such as thermal degradation, aging, or phase transitions through operando measurements.

With the ongoing boom in the field of battery and energy storage materials, XRD has proven to be an invaluable analytical technique. It can be employed for quality control during battery assembly, to investigate the purity and composition of raw materials, and for the qualitative and quantitative analysis of recycling products. Additionally – and maybe most importantly – XRD can be used to investigate batteries while they are being charged or discharged/used. Since the X-ray beam can penetrate the outer container of batteries, structural changes in battery active materials can be observed during the cycling of the batteries. This enables researchers to test the structural performance of new active materials, to identify potentially harmful side products appearing during cycling, and to observe the exact changes the active battery material undergoes throughout its lifetime.

During cycling, one of the most commonly observed changes in battery materials is the shift in the position of certain reflections (i.e. the scattering angle 2θ). The most common battery active materials are structurally similar to lithium cobalt oxide (LCO), and the intercalation and deintercalation of the lithium in the layered LCO structure causes an expansion and contraction of the structure. By observing this change in the reflection position, researchers can follow the progress of structural changes in the battery’s active material during cycling without having to disassemble the cell.

Fig. 1 shows heat maps of three prominent reflections (003, 101 and 104) of LCO during battery cycling in addition to a charging/discharging curve. It is obvious that the reflections shift significantly during charging and discharging. The plot also shows regions in which the peaks appear to jump from one 2θ to another, or where peaks split only to recombine later. This behavior is indicative of phase transitions in the battery material, which are usually reversible and occur due to either structural polymorphism or order-disorder transitions that reorganize and evenly distribute the diminished Li throughout the active material during deintercalation. They are naturally of great interest for determining the performance and stability of battery materials.

The regions in which the transitions occur are influenced significantly by the temperature of the battery. Since the performance of energy materials at non-ambient temperatures is important in many fields, such as e-mobility or the storage of renewable energies, this observation may provide a path to develop new battery active materials that are more stable at high or low temperatures and can therefore improve the efficiency of new green technologies.

In Fig. 2, the temperature of an LCO coin cell is plotted against the voltage at which the order-disorder phase transitions occur in the active material. The red crosses represent measurements performed by the author of this report, while the grey dots represent data by J. N. Reimers and J. R. Dahn previously published in 1992 [1]. The grey dashed line is the polynomial trend line of the data obtained by Reimers & Dahn [1]. The ordered phase appears only temporarily above approximately 4 V before the disordered state re-emerges above approximately 4.15 V. The voltage window in which the ordered phase appears is strongly influenced by the temperature. At very low temperatures of -10°C, the ordered phase is visible between 4.04 V and 4.19 V, while at 55°C the LCO is only ordered between approximately 4.1 V and 4.13 V.

The observation of the temperature-dependent phase transitions in an LCO coin cell during charging is only one example of the numerous possible applications of XRD for operando battery analysis. Its ability to provide non-intrusive insights into the structural properties of the active material of assembled batteries during their cycling makes it an invaluable tool for quality control as well as R&D in the field of battery manufacturing.

Read more here.

References

[1] Reimers, J. N. & Dahn, J. R. (1992). Electrochemical and in situ X–ray diffraction studies of lithium intercalation In Li_X CoO₂. J. Electrochem. Soc. 139, 2091–2097.  

No matter their experience or research area, crystallographers tend to have an innate attraction for tessellation patterns. It might be the elegance of symmetry, the reassuring regularity of repetition, or their combination with the natural beauty of imperfections: our fascination for geometrical tiling is arguably a statistical fact. When travelling for scientific meetings or holidays, pattern discovery is rarely a planned activity but rather an unexpected moment of awe. A different case is when visiting a place where tourists gather to witness spectacular tile artworks made with skills and dedication beyond belief. Among the most renowned of such countries and cities we have are those rich in Islamic tessellation art.

Recently, I had the pleasure of attending the second edition of the Mediterranean Conference on Porous Materials in Marrakech (Morocco), and I took an obvious chance to look for fine examples of such artifacts. What is particularly special about Morocco is that traditional Islamic patterns are combined with a tiling style unique to this region. Its name is Zellij, derived from the Arabic word for the verb ‘to slide’ — possibly referring to the act of sliding small tiles in place — and indicates a style of tiling made from individually hand-chiselled pieces. Without the impression of interwoven stripes characteristic of traditional Islamic patterns, the result is a mosaic with homogeneously sized building blocks that combine in complex assemblies featuring various tile shapes and colours (Fig. 1).

While I certainly missed numerous exhibitions and hidden tileworks across the city of Marrakech, I managed to reserve some time to explore the spacious conference venue (Hotel Grand Mogador Agdal) and visit the Bahia Palace in the city centre, which added copious Zellij mosaics to my picture collection. Built over more than 10 years, this sumptuous palace is a mesmerizing continuum of tileworks and stuccos, ready to fascinate any visitor and capable of trapping an unprepared crystallographer for hours (Fig. 2). In the following, I will give an overview of the most remarkable pieces I have captured — and have been captured by.

In the eyes of a crystallographer

Based on my knowledge of several young and senior members of our community, the reaction of a crystallographer to geometric tiling patterns always involves asking themselves one or a combination of the following questions: (1) What is the unit cell? (2) What is its plane group symmetry? (3) What would its diffraction pattern look like? Personally, I would also add “Would it create diffuse scattering when Fourier transformed?” and “Where can I find one with 5-fold symmetry?”

During my visit, I was unable to spot any aperiodic tiling containing 5-fold or other non-crystallographic symmetries. However, I did notice something interesting about the plane groups of the mosaics I observed: they were almost always either p4 or p4m, very rarely p6 or p6m. I spontaneously wondered why, especially considering the widely appreciated beauty of 6-fold symmetry (Fig. 3). A simple answer to this question could be that hexagonal symmetry does an excellent job at tiling an infinite plane, but it is not very convenient for tiling finite floors and walls whose area is shaped as a square or a rectangle.

Another interesting observation I made about these mosaics is that artists apparently engage in creating intricated artworks that would strictly follow a plane group symmetry if not for a small detail that breaks it — often even eliminating translational symmetry (Fig. 5). Such cases appear to be more systematic the more complex the mosaic in terms of repeating units, number of tiles, or number of colours. I have no doubt that these imperfections are fully intentional, given the precision pervading each centimetre of these tileworks. Since my crystallographic passion is the study of imperfections, such as defects and disorder, I would certainly have enjoyed introducing these 'defects' myself as a playful reminder that no real crystal is ever perfect — perhaps a less likely choice for Zellij masters. Indeed, I discovered not only that such symmetry breaks are ubiquitous in Islamic art but also that they constitute a display of humility: no human production should attempt perfection since perfection belongs only to the Divine.

In the eyes of a structural chemist

The human mind builds effortless connections between shapes that, even belonging to completely different contexts, share similarities of some kind. This fascinating correlation-making mechanism lies at the origin of a psychological phenomenon known as pareidolia: the tendency to associate a meaningful interpretation with an unrelated image, e.g. recognizing specific animals or faces in the shapes of clouds. When the brain creating these connections belongs to a structural chemist admiring Moroccan mosaics, the most obvious associations involve plenty of crystal structures. During my visit, I could recognize, in a split second, several materials even before focusing on the tiling structures themselves, simply due to spontaneous image association. The most evident were a polyhedral representation of a perovskite structure with marked octahedral tilting, the metal-organic framework MIL-53, and a simplified view of the covalent organic framework COF-366 (Fig. 6).

Similarities are not limited to crystal structures but sometimes also touch upon more general concepts in crystallography and solid-state chemistry. For example, the metric step mismatch of two meeting tessellations forcing the artist to cut them equally (Fig. 7, left-hand side) can be viewed as a 'grain boundary' in a sintered polycrystalline powder. A nonperiodic tilework containing layers of tiles with different colours reminds one of substitutional defects in a disordered crystal, where the same architectural role of different species allows for symmetry-equivalent sites to host different chemicals (Fig. 7, centre). Lastly, a 'core-shell' tiling (Fig. 7, right-hand side) resembles a nanoparticle composed of two different crystalline phases.

Concluding thoughts

Any civilization, while expressing its artistic side, has developed its own style of pattern creation. One can simply look around the internet or better visit a foreign country with a different culture. Islamic tiling patterns are renowned, Moroccan Zellij mosaics arguably less so. Likewise, countless other forms of pattern-based art disseminated around the globe are hidden treasures waiting to be found, especially for crystallographers. It was about two years ago, during my visit to Melbourne for the 26th IUCr Congress, that I discovered the existence of beautiful aboriginal patterns by native Australian populations. Some time earlier, I discovered the elegant art of traditional Japanese decorative stitching, known as Hitomezashi, which I have since started entertaining myself with on paper.

There is something primordial about patterns that has trapped human minds at various stages of our history. I am convinced that it might relate to our ancestral fascination for crystals, which has even been observed in Homo Sapiens artifacts from more than 100,000 years ago (Wilkins et al., 2021), or even perhaps around 800,000 years ago (see https://www.iucr.org/news/newsletter/volume-29/number-2/ancient-crystal-collectors). No matter its origins or evolutionary relevance, this tendency keeps inviting me to search for new forms of pattern-based arts in human cultures, thereby adding more excitement and cultural depth to my journeys.

References

Wilkins, J., Schoville, B. J., Pickering, R., Gliganic, L., Collins, B., Brown, K. S., von der Meden, J., Khumalo, W., Meyer, M. C., Maape, S., Blackwood, A. F. & Hatton, A. (2021). Nature 592, 248–252. 

The latest Cambridge Structural Database (CSD) update — CSD 6.00 — brings significant advancements, including a new data format that is extendable, faster to search, contains more data and is smaller to download.

It includes 1,371,757 entries, with 45% organic and 55% metal-organic structures.

Notably, over 165,000 CSD entries now feature fully calculated disorder models, allowing for improved visualization and analysis of disordered structures.

Additionally, existing entries have been enriched with new searchable fields to enhance their scientific value and analytical potential.

This release also includes:

• Covalent docking enhancements in GOLD and ligand overlay in the CSD Python API.
• New powder X-ray diffraction functionality.
• CLP force field added to VisualHabit in CSD-Particle.
• 4 new CSD subsets: Generally Recognised as Safe (GRAS) substances, retracted entries, semiconductors and entries with associated raw data DOIs.

  

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Enriching the CSD: New Data Fields for Deeper Structural Insights

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• 18–23 July - 75th ACA Annual Meeting 2025
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The CSD is celebrating its 60th anniversary. We are hosting numerous events throughout the year to mark this significant occasion. Meet us at the 75th ACA annual meeting and ECM35 as we invite our community to celebrate with us, reflect on our past, and look toward the future.

Established in 1965, the database includes historical structures dating back to the 1920s. Our global community has been vital to the growth of the database, which now contains over 1.3 million accurate 3D structures, derived from X-ray and neutron diffraction analyses, and additional curation by the CCDC.

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The Sagamore XX-2024 Conference on Quantum Crystallography, held from 10th to 15th November 2024, at the Shiv Nadar Institution of Eminence (deemed to be a University), Delhi-NCR, marked a significant milestone as the 20th iteration of this prestigious international event was convened for the first time in India. Since its inception in 1964, this meeting has brought together leading researchers in the field of quantum crystallography and related disciplines. The conference has traditionally focused on the study of charge, spin, and momentum densities, with recent emphasis on quantum crystallography, which combines quantum mechanics and crystallography to model crystal structures accurately. The utility of quantum crystallography to allied disciplines is realized in the topics covered, including ultrafast spectroscopy, NMR crystallography, photo-crystallography, X-ray and neutron diffraction, electron diffraction, polarized neutron diffraction, X-ray free electron lasers (XFELs), chemical bonding, interaction energy and lattice energy, charge density analysis, nuclear dynamics and force fields, prediction of crystal structures and properties, material properties and quantum crystallography, quantum crystallography tools, quantum refinement of protein structures, and enzyme mechanisms: quantum and complementary approaches. The inaugural welcome address was followed by a cultural program, Incredible India: A Celebration of Dance, highlighting the diverse cultural heritage of India. The five-day conference included five keynote and four plenary lectures, 41 invited lectures, along with 13 oral presentations from young researchers and a poster session with 40 participants. Meetings of the IUCr Commission on Quantum Crystallography, as well as a round table discussion on sustaining quantum crystallography, focused on the future of quantum crystallography with an emphasis on the inclusion of diverse complementary techniques and approaches. The conference also included a trip to the Taj Mahal and Agra Fort, which functioned as a refresher as well as an opportunity for the exchange of ideas. The conference featured a diverse range of presentations from leading experts across the globe.

Dr Junko Yano of the Lawrence Berkeley National Laboratory, USA, detailed her investigations on capturing the sequence of events during the light-driven water oxidation reaction in Photosystem II using XFELs. Dr Hosea Nelson of the California Institute of Technology, USA, highlighted innovative approaches that merge chemical innovation with cutting-edge structural biology techniques like X-ray crystallography and cryo-electron microscopy, emphasizing the potential of diffraction methods in guiding natural product discovery and structure determination, offering a glimpse into the future of this field. Dr Sarah L. Price of University College London, UK, emphasized the need for advancements in crystal structure prediction (CSP) in her lecture "Organic Crystal Structure Prediction: What is Needed for Confident Prediction of Polymorphs?". Dr Shridhar R. Gadre from Savitribai Phule Pune University presented on "A Topological Tale of Two Scalar Fields", exploring the topological properties of electron momentum density (EMD) and molecular electron density (MED).

Keynote lectures included a talk by Dr Xiaoping Wang from Oak Ridge National Laboratory, USA. He provided insights into the Topaz techniques and their applications in functional materials, such as crystal engineering for direct air capture of carbon dioxide. His research showed the impact of single-crystal neutron diffraction in understanding material properties under extreme conditions and designing materials with tailored characteristics. Dr Hans-beat Bürgi from the University of Bern, Switzerland, addressed the importance of acknowledging and mitigating errors in Bragg diffraction data interpretation. Dr Artem Oganov from the Skolkovo Institute of Science and Technology, Russia, revisited the fundamental concepts of electronegativity and chemical hardness in his lecture "Electronegativity, Chemical Hardness, and Compound Formation: New Twists on Old Ideas". Dr Simon Grabowsky from the University of Bern, Switzerland, demonstrated the power of quantum crystallography in unravelling the complexities of chemical bonding.

Notable lectures included a talk by Dr Paulina M. Dominiak from the University of Warsaw, Poland. She presented a unique perspective on the use of electron beams to study material properties, including electronic density distribution. Dr Philip Nakashima discussed his investigations on chemical bonding at the nanoscale. His talk revealed unique chemical bonding patterns at the nano-void surface, offering valuable insights into the complex relationship between nanoscale chemical bonding and material structure. Dr Huibo Cao shed light on crystallographic applications of polarized neutron diffraction. He explored how integrating this technique with others can further advance related fields that rely on crystallography. Dr Simon J. L. Billinge presented a thought-provoking talk titled "All density functional theory (DFT) is wrong: the average of the properties is not equal to the properties of the average". Inspired by George Box's quote, Dr Billinge highlighted the limitations of traditional DFT approaches and emphasized the importance of considering local structure and fluctuations in materials science. Dr Paul Hodgkinson discussed the role of NMR spectroscopy in understanding hydrogen positioning and dynamics in organic solids, highlighting NMR's unique benefits, such as resolving ambiguities in hydrogen positioning, complementing X-ray crystallography, and providing local structure insights. Dr Bo B. Iversen provided insights into the complex relationships governing thermoelectric performance and emphasized the chemical bonding origin that gives rise to disorder. Dr Kenji Tsuda showcased the application of convergent beam electron diffraction (CBED) in analyzing nanoscale local electrostatic potential in ferroelectrics and multiferroics, enabling the mapping of electrostatic potential with sub-nanometre resolution. Dr Partha Sarathi Mukherjee demonstrated the potential of metal-organic cages (MOCs) and coordination cages to revolutionize chemical reactions. Dr C. Malla Reddy presented his research on adaptive molecular crystals with exceptional mechanical flexibility and self-healing abilities, with applications in flexible electronics. Dr K. V. Jovan Jose presented a novel strategy for efficient crystal structure prediction. Dr Peter Spackman highlighted the significance of interaction energy calculations in predicting crystal growth from solution. Dr Lorraine Malaspina discussed the balance between speed and accuracy in quantum crystallography. Dr Enrique Espinosa explored the effects of electric fields on intermolecular interactions in his lecture titled "Polarization induced by electric fields on intermolecular interactions: atomic transfer in halogen-bonded complexes", and Dr Maura Malinka discussed the challenges and opportunities in predicting binding affinity in her talk titled "Understanding Binding Affinity Through Non-Covalent Interactions: Myth or Goal?", to mention a few.

 

The oral presentations and poster sessions were interactive and gave an opportunity for young researchers to discuss their ideas with the pioneers in the field. Over a span of five days, during Sagamore XX, researchers from around the globe discussed a multitude of theoretical, experimental, and interdisciplinary aspects of quantum crystallography.

The programme schedule and other relevant details of the conference can be found at this link.

The 2024 IUCr Commission on High Pressure Workshop was held in Lund, Sweden. This hybrid event brought together over 80 participants, including both in-person and remote attendees, representing 15 countries. The local organizing committee, consisting of scientists from ESS and MAX IV, was chaired by Damian Paliwoda, who coordinated the logistics and organization of the event.

The workshop was officially opened by Giovanna Fragneto, the ESS Science Director, who, in her opening lecture, presented the power and capabilities of ESS, the brightest neutron source on our planet. While all synchrotrons, XFELs, and neutron facilities allow high-pressure researchers to investigate materials under extreme conditions, this edition of the workshop focused specifically on neutron high-pressure crystallography.

The programme included a full-day tutorial on neutron scattering methods, with special attention given to data management and data standards.

A dedicated session on Women in High Pressure addressed the crucial issue of gender balance. The lively discussion produced many suggestions for reducing gender gaps in future workshops and other scientific initiatives. Participants also had the opportunity to visit either MAX IV or ESS, allowing them to witness the recent developments at both facilities. Finally, it should be emphasized that, to facilitate the participation of early-career researchers, the IUCr generously offered bursaries to subsidize travel expenses for some delegates.

In the opinion of all participants, the workshop was a great success and significantly contributed to the advancement of high-pressure crystallography, particularly emphasizing neutron scattering experiments.

Mikhail Feygenson, Head of the Diffraction and Imaging Division at ESS, reflected on the workshop's impact: "The meeting was highly engaging. The field of high-pressure research is both vast and exciting, encompassing a diverse range of topics, from novel magnetic structures to unique ice formations that can only exist under extreme pressures, and of course, Earth science. We are confident that high-pressure research will thrive at ESS, particularly with the use of the new diffractometer, DREAM, which enables high-flux neutron diffraction and total scattering studies."