A novel class of multivalent ionic conductors with the La<sub>3</sub>CuSiS<sub>7</sub> structure type: results of stepwise ICSD screening

Kabanov, Artem A.; Morkhova, Yelizaveta A.; Osipov, Vladislav T.; Rothenberger, Manuel; Leisegang, Tilmann; Blatov, Vladislav A.

doi:10.1039/d3cp04510b

Cited by 6 publications

(1 citation statement)

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“…Earlier, a good correlation between crystal free space and ion migration barriers was established. 48…”

Section: Compoundmentioning

confidence: 99%

Exhaustive Study of Electrical Conductivity in the MNb_2−xTixO_6–0.5x (M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbites

Morkhova,

Koroleva,

Egorova

et al. 2024

ECS Adv.

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The CaNb2O6 and ZnNb2O6 columbites (Sp.gr. Pbcn) were studied as oxygen ion conductors both theoretically and experimentally. A theoretical approach included geometrical-topological analysis, bond valence site energy (BVSE) and density functional theory (DFT) calculations. The BVSE approach showed the possibility of pure oxygen ions diffusion with migration energies less than 0.45 eV in both compounds. However, DFT calculations indicated the possibility of diffusion of both anions and cations. The single-phases columbites were synthesized by the Pechini method for accurately determine charge carriers type and investigated by impedance spectroscopy, by the Tubandt method, which confirmed the absence of cationic conductivity, and measured the electrical conductivity as a function of oxygen partial pressures. The CaNb2O6 sample had the pure oxygen-ionic conductivity ∼2×10-6 S cm–1 at 800 °C (Ea = 0.82 eV), while the ZnNb2O6 had a similar conductivity value due to mixed ionic-electronic contribution (Ea = 0.83 eV). The electromotive force method also showed the predominance of the ionic type of conductivity in CaNb2O6, while ZnNb2O6 has a mixed conductivity with ion transport number of about 0.4. Additionally, we synthesized Ti-doped samples MNb2-xTixO6-0.5x (M = Mg, Ca; x = 0.1, 0.2) to study the doping effect on conducting properties.

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“…Earlier, a good correlation between crystal free space and ion migration barriers was established. 48…”

Section: Compoundmentioning

confidence: 99%

Exhaustive Study of Electrical Conductivity in the MNb_2−xTixO_6–0.5x (M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbites

Morkhova,

Koroleva,

Egorova

et al. 2024

ECS Adv.

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A Set of New Promising Solid Chalcogenides for Na‐Ion Batteries: Yield from the Crystal Chemical, Monte‐Carlo and Quantum‐Chemical Calculations

Morkhova,

Antonyuk,

Kabanov

et al. 2024

ChemPhysChem

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Free crystal space in more than 600 chalcogenide structures taken out from the ICSD has been theoretically analyzed. As a result, wide voids and channels accessible for Na+‐ion migration were found in 236 structures. Among them, 165 compounds have not been described in the literature as Na+‐conducting materials. These materials have been subjected to stepwise quantitative calculations. The bond valence site energy method has enabled the identification of 57 entries as the most promising ion conductors in which the Na+‐ion migration energy (Em) is less than 0.55 eV for 2D or 3D diffusion. The kinetic Monte‐Carlo method has been carried out for these substances; as a result, resulting in nine of the most prospective compounds with Na+‐ionic conductivity Ϭ≥10‐4 S cm‐1 at room temperature were selected, for which the density functional theory calculations have been performed yielding six best candidates. Additionally, a logarithmic relationship was established between the values of Em and the diffusion channel radii as well as a linear relationship between Ϭ and the void radius.

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High-throughput search for new solid-state sodium-conducting materials among polyanionic oxides

Morkhova,

Antonyuk,

Naugolnova

2024

J Solid State Electrochem

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A novel class of multivalent ionic conductors with the La₃CuSiS₇ structure type: results of stepwise ICSD screening

Abstract: The results of a high-throughput screening of the Inorganic Crystal Structure Database for new promising Ca2+-, Mg2+-, Zn2+- and Al3+-ion conducting ternary and quaternary sulfides, selenides, tellurides are presented (~1500...

Cited by 6 publications

References 50 publications

Exhaustive Study of Electrical Conductivity in the MNb_2−xTixO_6–0.5x (M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbites

Exhaustive Study of Electrical Conductivity in the MNb_2−xTixO_6–0.5x (M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbites

A Set of New Promising Solid Chalcogenides for Na‐Ion Batteries: Yield from the Crystal Chemical, Monte‐Carlo and Quantum‐Chemical Calculations

High-throughput search for new solid-state sodium-conducting materials among polyanionic oxides

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A novel class of multivalent ionic conductors with the La3CuSiS7 structure type: results of stepwise ICSD screening

Abstract: The results of a high-throughput screening of the Inorganic Crystal Structure Database for new promising Ca2+-, Mg2+-, Zn2+- and Al3+-ion conducting ternary and quaternary sulfides, selenides, tellurides are presented (~1500...

Cited by 6 publications

References 50 publications

Exhaustive Study of Electrical Conductivity in the MNb2−x TixO6–0.5x (M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbites

Exhaustive Study of Electrical Conductivity in the MNb2−x TixO6–0.5x (M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbites

A Set of New Promising Solid Chalcogenides for Na‐Ion Batteries: Yield from the Crystal Chemical, Monte‐Carlo and Quantum‐Chemical Calculations

High-throughput search for new solid-state sodium-conducting materials among polyanionic oxides

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Product

Resources

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A novel class of multivalent ionic conductors with the La₃CuSiS₇ structure type: results of stepwise ICSD screening

Exhaustive Study of Electrical Conductivity in the MNb_2−xTixO_6–0.5x (M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbites

Exhaustive Study of Electrical Conductivity in the MNb_2−xTixO_6–0.5x (M = Mg, Ca, Zn; x = 0, 0.1, 0.2) Columbites