Crystal and Electronic Structures of Alluaudite-Type Double Molybdates of Scandium and Indium
| Autor: | E. G. Khaykina, Ya. V. Baklanova, Aleksandra A. Savina, D.V. Suetin, N. I. Medvedeva, E. D. Pletneva, Tatyana A. Denisova |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
AB INITIO CALCULATIONS
Materials science Absorption spectroscopy Ab initio CRYSTALLINE STRUCTURE ELECTRONIC STRUCTURE chemistry.chemical_element DOUBLE MOLYBDATE SCANDIUM Crystal structure Electronic structure SOLID-PHASE SYNTHESIS Inorganic Chemistry Crystal Crystallography chemistry Ab initio quantum chemistry methods Materials Chemistry RIETVELD METHOD Scandium Physical and Theoretical Chemistry Indium INDIUM |
| Zdroj: | J. Struct. Chem. Journal of Structural Chemistry |
| DOI: | 10.1134/S0022476619120023&partnerID=40&md5=e173b1ab5e22c60e9f1a39795b1a7497 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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