Conveners
Advanced Structure Analysis I
- Robert Dinnebier (MPI-FKF)
LibH4 shows strong diffuse scattering in layers normal to c* at integer l, predominantly at odd l. The diffuse scattering within the layers is circular around the Bragg reflections and stronger close to the reciprocal origin. This observation tits to columnar defects with a negative correlation in the a-b-plane and preserved correlation along c. The 3D-DELTA-PDF shows an intricate pattern of...
SC-XRD solutions for challenging applications like MOFs/COFs rely heavily on the Xray source brightness for fast and precise data collection. Traditional Xray tubes are limited in brightness by when the e-beam power density melts the anode. This limit is overcome by the liquid-metal-jet anode technology that enables 10x more photons on the sample compared to solid tubes. This...
The synthetic $^{4}$L-(Pb)$_{4}$(Cu,Sb)$_{8}$(Pb,Sb)$_{8}$Se$_{24}$ crystallizes in the superspace group Cmc2$_{1}$(α00)000 with a = 4.165 Å, b = 14.085 Å, c = 19.82 Å and the modulation vector q = 0.6882(3) a*. The mixed Pb/Sb sites are coordinated octahedrally by the Se atoms, almost every third Pb/Sb position is replaced by Cu that prefers a tetrahedral coordination of Se atoms....
The interface for refinement using Non-spherical Atoms in Olex2 (NoSpherA2) is expanded by various features to match requirements by different classes of materials and gives rise to new questions, for example, the treatment of anomalous dispersion, modelling of environments and description of heavy elements.
The presentation reports on our results of the inclusion of anomalous dispersion refinement into crystal structure determinations. Synchrotron experiments were carried out at different energies around the K-edge of Molybdenum. A very good correlation between the absorption spectrum of a given element and the refined dispersion values is achieved. The structure model remains unchanged before,...
