Crystal chemistry and electronic structure of the metallic lithium ion conductor, LiNiN.
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.
Stoeva
Zlatka
Z
School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K.
Jäger
Bernd
B
Gomez
Ruben
R
Messaoudi
Sabri
S
Yahia
Mouna Ben
MB
Rocquefelte
Xavier
X
Hix
Gary B
GB
Wolf
Walter
W
Titman
Jeremy J
JJ
Gautier
Régis
R
Herzig
Peter
P
Gregory
Duncan H
DH
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
D009532:Nickel; D008094:Lithium; D009584:Nitrogen