Crystal chemistry and electronic structure of the metallic lithium ion conductor, LiNiN

Zlatka Stoeva, Bernd Jäger, Ruben Gomez, Sabri Messaoudi, Mouna Ben Yahia, Xavier Rocquefelte, Gary B. Hix, Walter Wolf, Jeremy J. Titman, Régis Gautier, Peter Herzig, Duncan H. Gregory

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Abstract

The layered ternary nitride LiNiN shows an interesting combination of fast Li+ ion diffusion and metallic behavior, properties which suggest potential applications as an electrode material in lithium ion batteries. A detailed investigation of the structure and properties of LiNiN using powder neutron diffraction, ab initio calculations, SQUID magnetometry, and solid-state NMR is described. Variable-temperature neutron diffraction demonstrates that LiNiN forms a variant of the parent Li3N structure in which Li + ion vacancies are ordered within the [LiN] planes and with Ni exclusively occupying interlayer positions (at 280 K: hexagonal space group P6m2, a = 3.74304(5) Å, c = 3.52542(6) Å, Z = 1). Calculations suggest that LiNiN is a one-dimensional metal, as a result of the mixed π- and σ-bonding interactions between Ni and N along the c-axis. Solid-state 7Li NMR spectra are consistent with both fast Li+ motion and metallic behavior.

Original languageEnglish
Pages (from-to)1912-1920
Number of pages9
JournalJournal of the American Chemical Society
Volume129
Issue number7
DOIs
Publication statusPublished - Feb 21 2007
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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    Stoeva, Z., Jäger, B., Gomez, R., Messaoudi, S., Yahia, M. B., Rocquefelte, X., Hix, G. B., Wolf, W., Titman, J. J., Gautier, R., Herzig, P., & Gregory, D. H. (2007). Crystal chemistry and electronic structure of the metallic lithium ion conductor, LiNiN. Journal of the American Chemical Society, 129(7), 1912-1920. https://doi.org/10.1021/ja063208e