Figure S1. Rietveld refinement patterns of PCN-888 using synchrotron PXRD data (λ = 0.72768Å): observed (blue), calculated (red), and difference (grey) profiles are shown; the tick marks below the curves indicate Bragg positions. The X-ray diffraction pattern between 1.1° and 4.2° is magnified in the inset. The full pattern shows a precise match between the experimental PXRD data and those simu...

The power of the state-of-the-art neutron powder diffractometer suite at the Institut Laue–Langevin for investigating the structure of nondeuterated materials is presented using gypsum, CaSO4 2H2O, as a reference material. It is shown that flexible modern neutron powder diffraction instruments at reactorbased sources can yield data with sufficient counting statistics above the incoherent scatte...

The structure refinement of X-ray powder data using the Rietveld method often results in false minima, i.e. not necessarily the energetically favored result. By introducing force fields as a new type of constraint into the recently developed BGMN program, a fully featured X-ray Rietveld system was created. With the model of bonding and nonbonding interactions, it was finally possible to refine ...

The atomic structure of Pb(Sc1/2Ta1/2)O3 (PST), and related Pb(A,B)O3 type mixed perovskites was studied by diffraction using synchrotron X-rays and pulsed neutrons. The Rietveld refinement was carried out to determine the average, long-range crystallographic structure, while the pair-density function (PDF) analysis was used in studying the local atomic structure. The compounds examined, relaxo...

The influence of synthesis and compaction parameters is investigated with regards to formation of high performance SrFe12O19 bulk magnets. The produced magnets consist of highly aligned, single-magnetic domain nanoplatelets of SrFe12O19. The relationship between the magnetic performance of the samples and their structural features is established through systematic characterization by Vibrating ...

Fitting of full X-ray diffraction patterns is an effective method for quantifying abundances during X-ray diffraction (XRD) analyses. The method is based on the principal that the observed diffraction pattern is the sum of the individual phases that compose the sample. By adding an internal standard (usually corundum) to both the observed patterns and to those for individual pure phases (standa...

The scope of Rietveld and other powder diffraction refinements continues to expand, driven by improvements in instrumentation, methodology and software. This will be illustrated by examples from our research in recent years. Multidataset refinement is now commonplace; the datasets may be from different detectors, e.g., in a time-of-flight experiment, or from separate experiments, such as at sev...