Crystallochemical tools in the search for cathode materials of rechargeable Na-ion batteries and analysis of their transport properties

Stanislav S. Fedotov, Natalya A. Kabanova, Artem A. Kabanov, Vladislav A. Blatov, Nellie R. Khasanova, Evgeny V. Antipov

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)

Abstract

In this work, we present a combined approach comprising of crystallochemical methods such as Voronoi-Dirichlet partition (VDP), bond valence sums mapping (BVSM) and bond valence energy landscapes (BVEL) for the search for Na-ion cathode materials. Using this approach a systematic screening of the inorganic crystal structure database (ICSD-2016/2) was performed to extract potential cathode materials for Na-ion batteries. As a result, a down-selected and reviewed list of known and newly discovered cathode materials compared and characterized structurally with a special focus on Na+ mobility properties revealed by crystallochemical methods is given. DFT calculations were also carried out for a number of materials to validate the screening algorithm, applicability and reliability of the crystallochemical approaches as well as to get a deeper insight on the Na+ diffusion properties.

Original languageEnglish
Pages (from-to)129-140
Number of pages12
JournalSolid State Ionics
Volume314
DOIs
Publication statusPublished - Jan 2018

Keywords

  • Bond valence summation
  • Cathode materials
  • Data mining
  • Density functional theory
  • Na-ion battery
  • Voronoi-Dirichlet partition

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