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<p>The search for promising materials for ion batteries is one of the major challenges in modern electrochemistry. To this end, we performed a theoretical analysis of crystal space in ca. 450 oxohalides using data from the Inorganic Crystal Structure Database. We identified 115 compounds that had wide voids and channels accessible to Na<sup>+</sup>-ions migration and had not been previously identified as conductors. We then subjected them to a series of quantitative calculations. Using the bond valence site energy method, we identified 85 compounds with Na<sup>+</sup> migration energies (<i>E</i><sub>m</sub>) less than 0.95&#xa0;eV. Next, we applied kinetic Monte Carlo to calculate the ionic conductivity at room temperature (<i>Ϭ</i><sub>rt</sub>). This allowed to select six promising conductors with <i>Ϭ</i><sub>rt</sub> ≥ 10<sup>−5</sup> S cm<sup>−1</sup> (Na<sub>2</sub>NbOF<sub>5</sub>, sp.gr.: <i>Pbcn</i>; Na<sub>2</sub>MgGd<sub>2</sub>(SiO<sub>3</sub>)<sub>4</sub>F<sub>2</sub>, sp.gr.: <i>P</i>2/<i>c</i>; Na<sub>5</sub>V<sub>3</sub>O<sub>3</sub>F<sub>11</sub>, sp.gr.: <i>P</i>42212; NaBe<sub>2</sub>(BO<sub>3</sub>)F<sub>2</sub>, sp.gr.: <i>C</i>2; Na<sub>3</sub>(B<sub>6</sub>O<sub>10</sub>)Br, sp.gr.: <i>Pnma</i>; Na<sub>4</sub>V<sub>2</sub>O<sub>2</sub>F<sub>8</sub>, sp.gr.: <i>C</i>2/<i>c</i>). Finally, we calculated the <i>E</i><sub>m</sub> and band gap using density functional theory.</p>

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Hierarchical screening of ICSD to search for new high-conductive solid-state materials among mixed polyanionic oxohalides for sodium-ion batteries

  • 期刊论文

  • 发表日期：

    2025年1月29日

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  • Yelizaveta A. Morkhova,
  • Vladislav T. Osipov,
  • Alexander V. Antonyuk,
  • Irina A. Naugolnova

摘要

The search for promising materials for ion batteries is one of the major challenges in modern electrochemistry. To this end, we performed a theoretical analysis of crystal space in ca. 450 oxohalides using data from the Inorganic Crystal Structure Database. We identified 115 compounds that had wide voids and channels accessible to Na+-ions migration and had not been previously identified as conductors. We then subjected them to a series of quantitative calculations. Using the bond valence site energy method, we identified 85 compounds with Na+ migration energies (Em) less than 0.95 eV. Next, we applied kinetic Monte Carlo to calculate the ionic conductivity at room temperature (Ϭrt). This allowed to select six promising conductors with Ϭrt ≥ 10−5 S cm−1 (Na2NbOF5, sp.gr.: Pbcn; Na2MgGd2(SiO3)4F2, sp.gr.: P2/c; Na5V3O3F11, sp.gr.: P42212; NaBe2(BO3)F2, sp.gr.: C2; Na3(B6O10)Br, sp.gr.: Pnma; Na4V2O2F8, sp.gr.: C2/c). Finally, we calculated the Em and band gap using density functional theory.