How Scientists Are Decoding Matter at Berkeley Lab
In the hills above Berkeley, scientists are developing tools to see the atomic world with unprecedented clarity, accelerating the discovery of materials that could power our clean energy future.
Explore the ScienceImagine being able to design a new material atom by atom, then watching it form in real-time. This is not science fiction—it's the daily reality for researchers at Lawrence Berkeley National Laboratory's Materials & Chemical Sciences Division.
Here, teams of scientists are pushing the boundaries of how we see, understand, and create the building blocks of our world. By combining powerful X-rays, advanced computing, and robotic laboratories, they are solving complex molecular structures faster than ever before, from heavy elements that could lead to new cancer treatments to novel materials for next-generation batteries and solar cells 1 4 .
Determining exact positions of atoms in materials with unprecedented accuracy.
Developing materials for next-generation batteries, solar cells, and energy solutions.
Using robotics and AI to accelerate materials synthesis and characterization.
Structure determination is the process of figuring out exactly where atoms are located in a material and how they are arranged in relation to one another. Why does this matter? A material's properties—whether it conducts electricity, how strong it is, whether it can catalyze a chemical reaction—depend entirely on its atomic architecture. Knowing this structure is the key to designing new materials with desired characteristics.
Scientists shoot powerful X-rays at crystalline materials and analyze the pattern that results when the X-rays bounce off the atoms. This pattern serves as a fingerprint that reveals the material's atomic structure 6 .
This football-stadium-sized facility generates incredibly bright beams of X-rays and ultraviolet light that allow researchers to study materials at the atomic level 4 . The ALS provides 41 beamlines serving experiments in materials science, biology, chemistry, and physics.
Researchers use supercomputers at the National Energy Research Scientific Computing Center (NERSC) to simulate structures and analyze experimental data 4 . The upcoming "Doudna" supercomputer, scheduled for launch in 2026, will further accelerate this work.
Creating or obtaining the material to be studied, often requiring specialized conditions for sensitive samples.
Using techniques like X-ray diffraction to gather information about the atomic arrangement.
Converting raw data into interpretable information using computational methods.
Constructing a three-dimensional model of the atomic structure based on the processed data.
Improving the model's accuracy and verifying its correctness against experimental evidence.
In 2025, Berkeley Lab scientists announced a breakthrough that exemplified the power of modern structure determination: the discovery and characterization of "berkelocene," the first organometallic molecule containing the heavy element berkelium ever to be structurally characterized 5 .
Berkelium (atomic number 97) is a synthetic, highly radioactive element first discovered at Berkeley Lab in 1949 by Nobel laureate Glenn Seaborg 5 . Studying its chemical behavior presents extraordinary challenges:
The research team, led by Stefan Minasian, Polly Arnold, and Rebecca Abergel of the Heavy Element Chemistry Group, had just 0.3 milligrams of berkelium-249 to work with—a speck smaller than a grain of salt 5 .
A berkelium atom perfectly sandwiched between two eight-membered carbon rings—the first direct evidence of a chemical bond between berkelium and carbon atoms 5 .
Using custom-designed gloveboxes for air-free syntheses with radioactive isotopes 5 .
Combining berkelium with carbon-based molecules to form a new compound.
Coaxing molecules to form tiny, perfectly arranged crystals for X-ray studies.
| Challenge | Solution | Outcome |
|---|---|---|
| Extreme radioactivity | Custom-designed gloveboxes | Protected both researchers and the compound |
| Minute sample size (0.3 mg) | Precise micro-synthesis techniques | Obtained sufficient material for analysis |
| Air sensitivity | Air-free experimental environment | Prevented decomposition of the sample |
| Unknown chemistry | Sophisticated computational modeling | Interpreted experimental data accurately |
The structure revealed a surprising architectural marvel: a berkelium atom perfectly sandwiched between two eight-membered carbon rings 5 . This was the first direct evidence of a chemical bond between berkelium and carbon atoms 5 .
"The berkelium ion is much happier in the +4 oxidation state than the other f-block ions we expected it to be most like."
Even more intriguing was the discovery that the berkelium atom at the center had a +4 oxidation state that remained remarkably stable—contrary to what traditional periodic table predictions would suggest 5 .
This finding disrupts long-held theories about the chemistry of elements that follow uranium in the periodic table and provides crucial insights for managing nuclear waste and developing separation strategies for heavy elements 5 .
| Property | Description | Significance |
|---|---|---|
| Molecular geometry | Sandwich-type structure | First such structure characterized with berkelium |
| Coordination | Berkelium between two 8-carbon rings | Reveals preference for symmetric coordination |
| Oxidation state | +4 (tetravalent) | Challenges periodic table predictions |
| Bonding | Covalent bonds with carbon | First evidence of Bk-C bonds |
The berkelocene breakthrough required specialized equipment and reagents. Here are key components from the heavy element researcher's toolkit:
Creates oxygen- and moisture-free environment to protect radioactive, air-sensitive materials during synthesis and handling.
Radioactive starting material that provided the heavy element for synthesis in the berkelocene study.
Organic framework that formed the sandwich structure with berkelium in the berkelocene molecule.
Instrument that determines atomic positions by mapping the 3D structure of molecules through diffraction patterns.
Predicts electronic structure and explains stability of unusual oxidation states like the +4 state in berkelocene.
| Tool/Reagent | Function | Application in Berkelocene Study |
|---|---|---|
| Gloveboxes | Creates oxygen- and moisture-free environment | Protected radioactive, air-sensitive materials |
| Berkelium-249 | Radioactive starting material | Provided the heavy element for synthesis |
| Carbon ring ligands | Organic framework | Formed sandwich structure with berkelium |
| X-ray diffractometer | Determines atomic positions | Mapped the 3D structure of the molecule |
| Computational models | Predicts electronic structure | Explained stability of +4 oxidation state |
While the berkelocene study required painstaking human expertise, Berkeley Lab is also pioneering a more automated future for materials discovery.
The A-Lab is an autonomous laboratory that integrates robotics with artificial intelligence to synthesize and characterize new inorganic materials 6 .
In just 17 days of continuous operation, the A-Lab successfully produced 41 novel compounds from a set of 58 targets 6 .
compounds synthesized
For sample preparation, heating, and characterization without human intervention.
Trained on historical data to propose synthesis recipes for new materials.
To analyze X-ray diffraction patterns and improve failed recipes autonomously 6 .
This accelerated approach to discovery could dramatically shorten the timeline from materials conception to realization, potentially transforming years of work into days.
The ability to determine molecular structure lies at the heart of materials science and chemistry. At Berkeley Lab, researchers are not only refining these techniques but are fundamentally reimagining how materials discovery happens.
From the meticulous work of handling berkelium one atom at a time to the autonomous robotics of the A-Lab, these advances provide the blueprint for designing tomorrow's materials—whether for clean energy, medical treatments, or technologies we haven't yet imagined.
Such work "pushes the boundaries of isotope chemistry and lets us gain a better understanding of this element."
In the relentless pursuit of seeing the invisible, scientists at Berkeley Lab are creating a future where we can not only understand matter at its most fundamental level but engineer it to build a better world.
This article is based on research developments from Lawrence Berkeley National Laboratory, a U.S. Department of Energy national laboratory managed by the University of California with renowned expertise in materials and chemical sciences.