Abstract
Within the density functional theory the electronic structure of triple molybdates Li2M3Al(MoO4)4, where M = Cs, Rb, is studied for the first time. It is found that all molybdates studied belong to wide band insulators with a band gap of ~4 eV. Quadrupole frequencies and asymmetry parameters of the electric field gradient near magnetic 7Li, 27Al, 87Rb, and 133Cs nuclei are calculated and experimental NMR spectra are interpreted.
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