Li-6 MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs

Polymorphism of Li2MnSiO4 was inspected by Li-6 MAS NMR spectroscopy. The detected isotropic shifts and spinning-sideband patterns were successfully reproduced by first-principles calculations and offered an insight into structural differences among the polymorphs. The approach for predicting isotropic shifts was also tested on several other Li-containing paramagnetic structures.