A new structure type of the Na3Yb(BO3)2: Synthesis, crystal structure, thermal behavior, ionic conductivity, and spectroscopy

IF 3.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences Pub Date : 2025-02-01 DOI:10.1016/j.solidstatesciences.2024.107821

Alexey Subanakov , Evgeniy Kovtunets , Tatyana Spiridonova , Andrey Sobolev , Maxim Molokeev , Dmitry Sofich , Alexandr Bogdanov , Bair Bazarov

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引用次数: 0

Abstract

New structure of Na₃Yb(BO₃)₂ has been synthesized for the first time using a solid-state reaction method. The crystal structure of the title compound was elucidated using a simulated annealing method. Samples used in powder diffraction analysis for structure determination were prepared via solid-state synthesis. To refine obtained crystal structure, the Rietveld method was applied, yielding the following parameters: triclinic symmetry (sp. gr. P

\bar{1}

.), a = 5.1661(1) Å, b = 6.6249(2) Å, c = 8.5991(2) Å, α = 92.089(1)°, β = 93.281(2)°, γ = 88.010(1)°, Z = 2, V = 293.47(1) Å³, R_wp = 4.83, GOF = 4.85. The double borate Na₃Yb(BO₃)₂ congruently melted at 1119 °C exhibited a complex thermal profile, as evidenced by DSC, with four polymorphic transitions observed at 277 °C, 497 °C, 653 °C, and 694 °C. Ab initio calculated IR spectrum of Na₃Yb(BO₃)₂, exhibited a high degree of agreement with the experimentally obtained IR spectrum. The band gap of the title compound was calculated to be 4.7(2) eV using the combination of the Tauc method and DASF method. The calculated energy barrier for sodium ion migration, equal to 0.5 eV, was in a reasonable agreement with the experimentally determined activation energy of 0.75 eV. The title compound exhibited an ionic conductivity of 0.4 × 10⁻³ S/cm at 1023 K.

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来源期刊

Solid State Sciences 化学-无机化学与核化学

CiteScore

6.60

自引率

2.90%

发文量

214

审稿时长

27 days

期刊介绍： Solid State Sciences is the journal for researchers from the broad solid state chemistry and physics community. It publishes key articles on all aspects of solid state synthesis, structure-property relationships, theory and functionalities, in relation with experiments. Key topics for stand-alone papers and special issues: -Novel ways of synthesis, inorganic functional materials, including porous and glassy materials, hybrid organic-inorganic compounds and nanomaterials -Physical properties, emphasizing but not limited to the electrical, magnetical and optical features -Materials related to information technology and energy and environmental sciences. The journal publishes feature articles from experts in the field upon invitation. Solid State Sciences - your gateway to energy-related materials.