NMR spectra of Li and N in single crystals of Li₃N: discussion of ionic nature

Abstract

Quadrupole splittings of 7Li and 14N were measured in single crystals of Li3N as a function of the orientation to the magnetic field. The experimentally determined field gradients are compared with numerically calculated values. Assuming ionic bonding in Li3N, the calculated field gradients have a correct interpretation of NMR spectra, in contradiction to conclusions of other authors on their experimental NMR results of polycrystalline Li3N. From the orientation dependence of the chemical shift the deformation of the electron cloud of N3- can be estimated.