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 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 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...