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

J Am Chem Soc. 2007 Feb 21;129(7):1912-20. doi: 10.1021/ja063208e. Epub 2007 Jan 30.

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 Pm2, a = 3.74304(5) A, c = 3.52542(6) A, Z = 1). Calculations suggest that LiNiN is a one-dimensional metal, as a result of the mixed pi- and sigma-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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Lithium / chemistry*
  • Magnetic Resonance Spectroscopy / methods
  • Magnetics
  • Neutron Diffraction
  • Nickel / chemistry*
  • Nitrogen / chemistry*
  • X-Ray Diffraction

Substances

  • Nickel
  • Lithium
  • Nitrogen