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Materials Structure and Data Group

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.   

RMCProfile – local structure refinements using a Reverse Monte Carlo algorithm.

BBEST – neutron total-scattering data reduction using Bayesian statistics.

GSAS-USE – Bayesian-statistics treatment of unknown systematic errors (USE) in Rietveld refinements.

News and Updates

Projects and Programs

Ceramic Phase Equilibrium Data

Advanced ceramics and inorganic materials are critically enabling elements in devices and systems across many technology sectors, such as telecommunications and

Carbon Mitigation Measurements

New solid sorbent materials are sought for CO2 capture, as presently available multi-scale porous materials lack sufficient capture efficiency and gas




This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to


RMCProfile is a free software package (developed as a collaborative effort between scientists at several institutions including NIST), that can fit

Tools and Instruments

Analytical Electron Microscope

The Titan 80-300 is a transmission electron microscope (TEM) equipped with spectroscopic detectors to allow chemical, elemental, and other analytical


Group Leader