Ionic conductivity of Li3TaO4 depending on polymorphism and non-stoichiometric defects

Kim, Chaeeun; Kim, Young Il

doi:10.1016/j.ceramint.2023.06.212

Cited by 2 publications

(1 citation statement)

References 30 publications

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“…The extrapolated Li migration barrier in Li 3 TaO 4 with 0.5% Li vacancies is estimated to ∼527 meV, in agreement with the experimental measurements (∼550 meV in Li 2.98 Ta 1.004 O 4 ). 57 Similar to Li 3 NbO 4 , as the concentration of Li vacancies increases, Li 3 TaO 4 exhibits improved conduction properties.…”

Section: Chemistry Of Materialsmentioning

confidence: 99%

On the Active Components in Crystalline Li–Nb–O and Li–Ta–O Coatings from First Principles

Chen

Deng

et al. 2023

Chem. Mater.

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Layered-oxide LiNi x Mn y Co1–x–y O2 (NMC) positive electrodes with high nickel content deliver high voltages and energy densities. However, a high nickel content, e.g., x = 0.8 (NMC811), can lead to high surface reactivity, which can trigger thermal runaway and gas generation. While claimed safer, all-solid-state batteries still suffer from high interfacial resistance. Here, we investigate niobate and tantalate coating materials, which can mitigate the interfacial reactivities in Li-ion and all-solid-state batteries. First-principles calculations reveal the multiphasic nature of Li–Nb–O and Li–Ta–O coatings, containing mixtures of LiNbO3 and Li3NbO4 or of LiTaO3 and Li3TaO4. The concurrence of several phases in Li–Nb–O or Li–Ta–O modulates the type of stable native defects in these coatings. Li–Nb–O and Li–Ta–O coating materials can favorably form lithium vacancies VacLi ′ and antisite defects NbLi •••• (TaLi ••••) combined into charge-neutral defect complexes. Even in defective crystalline LiNbO3 (or LiTaO3), we reveal poor Li-ion conduction properties. In contrast, Li3NbO4 and Li3TaO4 that are introduced by high-temperature calcinations can provide adequate Li-ion transport in these coatings. Our in-depth investigation of the structure–property relationships in the important Li–Nb–O and Li–Ta–O coating materials helps to develop more suitable calcination protocols to maximize the functional properties of these niobates and tantalates.

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Section: Chemistry Of Materialsmentioning

confidence: 99%

On the Active Components in Crystalline Li–Nb–O and Li–Ta–O Coatings from First Principles

Chen

Deng

et al. 2023

Chem. Mater.

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Studying the Defects in Spinel Compounds: Discovery, Formation Mechanisms, Classification, and Influence on Catalytic Properties

Tatarchuk

2024

Nanomaterials

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Spinel ferrites demonstrate extensive applications in different areas, like electrodes for electrochemical devices, gas sensors, catalysts, and magnetic adsorbents for environmentally important processes. However, defects in the real spinel structure can change the many physical and chemical properties of spinel ferrites. Although the number of defects in a crystal spinel lattice is small, their influence on the vast majority of physical properties could be really decisive. This review provides an overview of the structural characteristics of spinel compounds (e.g., CoFe2O4, NiFe2O4, ZnFe2O4, Fe3O4, γ–Fe2O3, Co3O4, Mn3O4, NiCo2O4, ZnCo2O4, Co2MnO4, etc.) and examines the influence of defects on their properties. Attention was paid to the classification (0D, 1D, 2D, and 3D defects), nomenclature, and the formation of point and surface defects in ferrites. An in-depth description of the defects responsible for the physicochemical properties and the methodologies employed for their determination are presented. DFT as the most common simulation approach is described in relation to modeling the point defects in spinel compounds. The significant influence of defect distribution on the magnetic interactions between cations, enhancing magnetic properties, is highlighted. The main defect-engineering strategies (direct synthesis and post-treatment) are described. An antistructural notation of active centers in spinel cobalt ferrite is presented. It is shown that the introduction of cations with different charges (e.g., Cu(I), Mn(II), Ce(III), or Ce(IV)) into the cobalt ferrite spinel matrix results in the formation of various point defects. The ability to predict the type of defects and their impact on material properties is the basis of defect engineering, which is currently an extremely promising direction in modern materials science.

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Ionic conductivity of Li3TaO4 depending on polymorphism and non-stoichiometric defects

Cited by 2 publications

References 30 publications

On the Active Components in Crystalline Li–Nb–O and Li–Ta–O Coatings from First Principles

On the Active Components in Crystalline Li–Nb–O and Li–Ta–O Coatings from First Principles

Studying the Defects in Spinel Compounds: Discovery, Formation Mechanisms, Classification, and Influence on Catalytic Properties

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