title: Crystal chemistry and electronic structure of the metallic lithium ion conductor, LiNiN.
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.
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K.
authors.forename: Zlatka
authors.initials: Z
authors.lastname: Stoeva
authors.forename: Bernd
authors.initials: B
authors.lastname: Jäger
authors.forename: Ruben
authors.initials: R
authors.lastname: Gomez
authors.forename: Sabri
authors.initials: S
authors.lastname: Messaoudi
authors.forename: Mouna Ben
authors.initials: MB
authors.lastname: Yahia
authors.forename: Xavier
authors.initials: X
authors.lastname: Rocquefelte
authors.forename: Gary B
authors.initials: GB
authors.lastname: Hix
authors.forename: Walter
authors.initials: W
authors.lastname: Wolf
authors.forename: Jeremy J
authors.initials: JJ
authors.lastname: Titman
authors.forename: Régis
authors.initials: R
authors.lastname: Gautier
authors.forename: Peter
authors.initials: P
authors.lastname: Herzig
authors.forename: Duncan H
authors.initials: DH
authors.lastname: Gregory
mesh_terms: D008094:Lithium / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008280:Magnetics; D033363:Neutron Diffraction; D009532:Nickel / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D009532:Nickel; D008094:Lithium; D009584:Nitrogen