Solving structures from powder diffraction data

Properties of materials are directly related to their crystal structure. Traditionally, crystal structures are solved using single crystal X-ray diffraction. However, many materials are only available as powders. The first structure solved from powder diffraction data was LiSbWO6 [Le Bail et al., 1988].

Since then, structure solution from powder data has developed into an established technique suitable for any crystalline material. The two key components for a successful structure solution from powder data are excellent data quality and proven optimized algorithms for data analysis.

Pan Analytical’s instrument portfolio supports a variety of measurement geometries from standard Bragg- Brentano (suitable for most inorganic materials), to the more advanced capillary geometry for compounds with low absorption. For each geometry the optical path is optimized to deliver the best data quality. The HighScore software suite offers a number of tools and algorithms guiding users through all the steps required for structure solution.

Solving structures from powder data can be done using the multi-purpose floorstanding X-ray diffractometer, Empyrean, or our newest addition – the compact X-ray diffractometer, Aeris.