Local environment of cations in double shellites Li(Na)Bi(MoO4)2 by NMR data and quantum-chemical calculations

Abstract

The electronic structure was calculated by the first-principle methods of quantum chemistry and the parameters of the electric field gradient near the 7Li nuclei of the double molybdate LiBi(MoO4)2 were determined. Analysis of the NMR spectra revealed that the states of the 7Li nuclei in LiBi(MoO4)2 in the cation sublattice do not differ, whereas in the NaBi(MoO4)2, the Na atoms in Bi positions have different populations and electric field characteristics.

Keywords

• LiBi(MoO4)2
• NaBi(MoO4)2
• scheelite structure
• electronic structure
• quantum chemical calculations
• NMR 7Li
• 23Na
• parameters of EFG