Structure Determination and Refinement of Paramagnetic Materials by Solid-State NMR

Paramagnetism in solid-state materials has long been considered an additional challenge for structural investigations by using nuclear magnetic resonance spectroscopy (ssNMR). The strong interactions between unpaired electrons and the surrounding atomic nuclei, on one hand, are complex to describe, other hand can cause fast decaying signals extremely broad resonances. However, significant progress made over recent years developing both theoretical models understand calculate frequency shifts due paramagnetism also more sophisticated experimental protocols obtaining high-resolution ssNMR spectra. While field is continuously moving forward, date, combination of state-of-the-art numerical techniques enables us obtain high-quality data a variety systems. This involves determination several parameters that represent different contributions shift paramagnetic solids. These encode information studied material various length scales, ranging from crystal morphologies, mid- long-range order, down local bonding environment. In this perspective, characteristic discussed with focus their interpretation terms structure. includes summary studies have explored content these parameters, mostly complement methods, e.g., X-ray diffraction. presented overview aims demonstrate how far hitherto able determine refine structures discuss where it currently falls short its full potential. We attempt highlight much further be pushed structure deliver comprehensive characterization comparable what date achieved combined effort electron microscopy, diffraction, spectroscopy.