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

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов

A.A. Savina¹  T.S. Spiridonova¹  A.L. Buzlukov²  N.A. Zhuravlev³  A.V. Skachkov³  T.A. Denisova³  D.V. Suetin³  I.R. Shein³ 

[1] Baikal Institute of Nature Management of the Siberian Branch of the RAS;The Institute of Solid State Chemistry of the Ural Branch of RAS, M.N. Mikheev Institute of Metal Physics of the Ural Branch of RAS;The Institute of Solid State Chemistry of the Ural Branch of RAS;

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

DOI  :  10.26456/pcascnn/2017.9.189

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown