The Materials Structure and Data Group develops and disseminates measurement science, standards, and technology for determination of the structure of advanced materials; determines, compiles, evaluates, and disseminates key data and computational tools needed to establish the relationships between structure and performance of inorganic and hybrid materials and devices.
Our group combines expertise in all major methods of structure determination, including X-ray and neutron total (Bragg plus diffuse) scattering, various derivations of X-ray and neutron small-angle scattering, X-ray absorption fine structure spectroscopy, diffraction and imaging tools available in a modern transmission electron microscope, spatially-resolved electron energy loss and X-ray energy dispersive spectroscopies, and electron paramagnetic resonance spectroscopy. Experimental measurements are supplemented by first principles calculations of material structure and properties. A strong emphasis is placed on the development of data analysis and structure modeling tools that integrate inputs from multiple measurement techniques and theory to obtaining a comprehensive structural solution across the length scales ranging from sub-nanometer to several nanometers to macroscopic. Additionally, the group develops and maintains the widely used crystallographic and phase equilibria databases.