Structural stability and electronic properties of LiNiN

Chemical Composition of Lithiated Nitrodonickelates Li3–xyNixN: Evidence of the Intermediate Valence of Nickel Ions from Ion Beam Analysis and Ab Initio Calculations

“…These results suggest that LiNiN is not stable. In fact, even if a negative value for the enthalpy of formation has been found for all the hexagonal structures (the orthorhombic cell proposed in has a positive enthalpy of formation, Supporting Information S.I. 2), these values are 4 times smaller compared to the other lamellar Li–Ni–N solid solution phases.…”

“…These results suggest that LiNiN is not stable. In fact, even if a negative value for the enthalpy of formation has been found for all the hexagonal structures (the orthorhombic cell proposed in 37…”

“…The endmember Li 3 N has been built by a full occupation of Li on both the 1 b and 2 c sites. The hypothetical LiNiN compound has been studied considering several possible symmetries ( P -6 m 2, P -62 m , P 6 3 / mmc or P 4 2 / mmc ). Schematic representations and cell parameters are summarized in Supporting Information S.I.1 and S.I.2 respectively.…”

Low-dimensional magnetism in calcium nitridonickelate(ii) Ca2NiN2

“…[1][2][3][4][5][6][7] However, access to nitrogenrich transition metal nitrides is limited by the low energy of nitride formation [8][9][10] and especially for later transition metals such as Co, Ni and Cu, the obtainable nitrides are usually nitrogen-poor and metallic: While in molecular chemistry lowcoordinate Ni II imido complexes and a transient Ni IV nitrido complex have been investigated, 11,12 currently reported solidstate nitridonickelates such as MNiN (M = Ca, Sr, Ba), Ba 2 Ni 3 2/3 N 2 , and Li 3 Sr 3 Ni 4 3/4 N 4, [13][14][15][16][17] feature low nitrogen to metal ratios and mean Ni oxidation states of +1 or lower. LiNiN is the only well-characterized compound with Ni(II) 18 as a proposed Na 2 HgO 2 -type Sr 2 Ni II N 2 was later shown to be a cyanonitridonickelate(0) i.e. Sr 2 [(NC)NiN].…”