DFT calculations for each of the Ga sites indicate that δiso for the 4 sites falls into a narrow range (149-156 ppm), while CQ values vary between 34.9 and 39.7 MHz, with η between 0.09 and 0.14 (Table ), illustrating the sensitivity of CQ and η to the immediate coordination environment. Notably, simulation of the lineshape from calculated values for the CQ and η (i.e. the sum of 4 equally-weighted sub-spectra) reproduce the lineshape of the experimental spectra well, (Figure ).