Game-changing developments in crystallography

As part of a leading university chemistry department, CChES provides a direct route to research-grade facilities; one example is the powerful structural analysis capabilities within the National Crystallography Service (NCS). A unique facility serving the UK scientific community, the NCS delivers advanced solid-state characterisation services including a revolutionary technique – 3D electron diffraction.

A trusted host for national diffraction services

The School of Chemistry and Chemical Engineering is proud to have been entrusted with hosting the NCS for almost three decades, and our longstanding leading role means we’ve built up a wealth of associated expertise and knowledge that companies can access through CChES.

The School hosts the NCS with our partners at Newcastle University, and the service is funded by the Engineering and Physical Sciences Research Council (EPSRC).

As well as encompassing a range of X-ray diffraction instruments, in recent years it became the first centre in the UK to invest in game-changing 3D electron diffraction technology, in partnership with the University of Warwick and funded by the EPSRC. The NCS is also a route to synchrotron-based experiments at the Diamond Light Source facility.

X-ray diffraction to electron diffraction

The NCS’s single crystal X-ray diffraction facilities provide a structure characterisation service second to none and conducts research in chemical crystallography. It is the home of four extremely high-powered rotating anode diffractometers, with two copper source and two molybdenum source instruments. You can see more technical details here. With these instruments we can study a wide range of chemical systems from small molecule organics and pharmaceuticals to anaerobic inorganic complexes and metal organic frameworks (MOFs).

While X-ray diffraction is considered the gold standard for this type of characterisation, its use is limited by the need for crystal samples at micron scale. This can mean investing time and resources into lengthy crystal-growth processes to create workable samples, which rules out the technique completely for a wide range of compounds and materials.

That’s where the NCS’s National Electron Diffraction Facility comes in. 3D electron diffraction provides the same high-precision results as X-ray diffraction, but on samples down to nanometres in size. This revolutionary technology opens up advanced structure characterisation for a huge range of industry sectors, from energy materials to agrichemicals, that develop and use materials not suitable for conventional X-ray diffraction.

Our state-of-the-art Rigaku XtaLAB Synergy-ED instrument (read more technical details here) provides seamless workflow from sample preparation, through data collection to structure determination of three-dimensional molecular structures from single nano crystals.

The lead operator is Dr Daniel Rainer, who manages Southampton’s electron diffraction facility. Dan brings expertise in electron microscopy (SEM, TEM, STEM) to complement his crystallographic focus, strengthening the facility’s capability to tackle complex materials.

Dan says: “It’s incredibly rewarding to help researchers solve structures from samples once considered unsuitable for single-crystal diffraction. Our electron diffraction capabilities open up new possibilities for crystallography where traditional methods fall short.”

Related expertise

Dr Daniel Rainer
3D electron diffraction, single-crystal structure determination, porous framework materials, electron microscopy, facility management

Dr Robert Bannister
Advanced crystallographic techniques, electron diffraction, inorganic synthesis, national facility coordination, and chemical analysis of air-sensitive compounds

Professor Simon Coles
Crystallography, structural chemistry and digital chemistry

Dr Mark Light 
X-ray diffraction for materials characterisation