Synchrotron total-scattering data applicable to dual-space structural analysis

• Main Authors: Jonas Beyer, Kenichi Kato, Bo Brummerstedt Iversen
• Format: Article
• Language: English
• Published: International Union of Crystallography 2021-05-01
• Series: IUCrJ
• Subjects: dual-space structural analysis; total-scattering data; synchrotrons; pair distribution functions; powder x-ray diffraction
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2052252521001664

Synchrotron powder X-ray diffraction (PXRD) is a well established technique for investigating the atomic arrangement of crystalline materials. At modern beamlines, X-ray scattering data can be collected in a total-scattering setting, which additionally opens up the opportunity for direct-space structural analysis through the atomic pair distribution function (PDF). Modelling of PXRD and PDF data is typically carried out separately, but employing a concurrent structural model to both direct- and reciprocal-space data has the possibility to enhance total-scattering data analysis. However, total-scattering measurements applicable to such dual-space analyses are technically demanding. Recently, the technical demands have been fulfilled by a MYTHEN microstrip detector system (OHGI), which meets the stringent requirements for both techniques with respect to Q range, Q resolution and dynamic range. In the present study, we evaluate the quality of total-scattering data obtained with OHGI by separate direct- and reciprocal-space analysis of Si. Excellent agreement between structural parameters in both spaces is found, demonstrating that the total-scattering data from OHGI can be utilized in dual-space structural analysis e.g. for in situ and operando measurements.