Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102716
Title: Crystal and Electronic Structures of Alluaudite-Type Double Molybdates of Scandium and Indium
Authors: Suetin, D. V.
Baklanova, Y. V.
Medvedeva, N. I.
Savina, A. A.
Khaykina, E. G.
Pletneva, E. D.
Denisova, T. A.
Issue Date: 2019
Publisher: Pleiades Publishing
Citation: Crystal and Electronic Structures of Alluaudite-Type Double Molybdates of Scandium and Indium / D. V. Suetin, Y. V. Baklanova, N. I. Medvedeva, et al. — DOI 10.1134/S0022476619120023 // Journal of Structural Chemistry. — 2019. — Vol. 60. — Iss. 12. — P. 1868-1876.
Abstract: Double molybdates of indium and scandium with alluaudite structure are prepared by the solid-phase synthesis method. The crystal structure of the indium containing compound is refined and optical characteristics of Na5R(Mo04)4(R = Sc, In) are determined. Electronic structures of Na5R(Mo04)4(R = Sc, In) molybdates are studied within the ab initio method taking account of Na/Sc(In) positional disordering. Calculations of the imaginary part of dielectric function predict the optical gap of ~3.8 eV, in accordance with absorption spectroscopy data. It is established that formation energy of sodium vacancies strongly depends on sodium position and Sc(In) concentration. As a result, various diffusion mechanisms may be activated in alluaudite-type compounds with high and low contents of metal R. © 2019, Pleiades Publishing, Ltd.
Keywords: AB INITIO CALCULATIONS
CRYSTALLINE STRUCTURE
DOUBLE MOLYBDATE
ELECTRONIC STRUCTURE
INDIUM
RIETVELD METHOD
SCANDIUM
SOLID-PHASE SYNTHESIS
URI: http://hdl.handle.net/10995/102716
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85077611455
PURE ID: 11901283
a36281f1-dec9-4063-ab5a-4f7d28d556e4
ISSN: 224766
DOI: 10.1134/S0022476619120023
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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