Local environment of cations in double shellites Li(Na)Bi(MoO4)2 by NMR data and quantum-chemical calculations
N.A. Zhuravlev1, D.V. Suetin1, I.R. Shein1, A.V. Skachkov1, A.A. Savina2, T.S. Spiridonova2, A.L. Buzlukov1,3, T.A. Denisova1
1The Institute of Solid State Chemistry of the Ural Branch of RAS
2Baikal Institute of Nature Management of the Siberian Branch of the RAS
3M.N. Mikheev Institute of Metal Physics of the Ural Branch of RAS
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.
Zhuravlev, N.A. Local environment of cations in double shellites Li(Na)Bi(MoO4)2 by NMR data and quantum-chemical calculations / N.A. Zhuravlev, D.V. Suetin, I.R. Shein et al. // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2017. – I. 9. – P. 189-198.
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