X-ray Crystallography is the ultimate structural characterization technique. X-ray crystallography impacts all fields of chemistry and allows researchers from both organic and inorganic backgrounds to understand the three-dimensional structure and connectivity of their compounds.

The data obtained are complementary with those from the Magnetic Resonance Research Center, the Mass Spectrometry & Proteomics Facility. and the Materials Characterization Facility. The data from all of the Facilities at Notre Dame are necessary for a complete understanding of the nature of new compounds and materials.

Instrumentation in the facility is supported in part by NSF Award CHE-2214606.


The Molecular Structure Facility at Notre Dame houses three single crystal and one powder diffractometer. This allows researchers rapid and timely access to a fundamental analysis of new compounds synthesized in their laboratories. In addition two high-magnification microscopes are available for optical examination of samples.

Data are recorded at cryogenic temperatures and sensitive samples are able to be examined. An appropriate source of X-rays is employed for the specific sample.

Training and Support

Training is formally given through course CHEM60618: Chemical Crystallography. Researchers who have had prior experience are also welcome to utilize the facility. Please consult with Dr. Oliver for your specific needs.

The Cambridge Crystallographic Database and Inorganic Crystal Structure Database are also accessible from the facility.

The Facility is maintained by Dr. Oliver who provides services for data collection for users outside of the core of trained users. External collaborations are welcomed.