Crystal structure of pentalithium tris[nitridolithiate/niccolate], Li5[(Li1-xNix)N]3 (x= 0.77)

J. Klatyk, P. Höhn, R. Kniep
1998 Zeitschrift für Kristallographie - New Crystal Structures  
Source of material: Brass-colored LÌ5[(Lii_jtNii)N]3 was obtained during our re-investigation (see ref. 1) of the substitution series LÌ2[(Lìi_xNì,)N] (see ref. 2). Single crystals were grown from a LisN/Ni-mixture (molar ratio 1:1 ) in a Ni-crucible (N2,1 atm) by rapid cooling from 1173 K. The crystal structure of LÌ5[(Lii-xNix)N]3 (χ = 0.77) is an ordered defect variant of the LÌ2[LiN] type structure (see ref. 3). Li-vacancies within the original LÌ2N-layers result in layers of composition
more » ... s of composition LÌ5N3 which contain lithium in both three-and twofold coordination by nitrogen (Li-N: 207.0 (4) pm and 208.6 (8) pm, resp.). The distance between the twofold coordinated lithium and a next nearest nitrogen neighbour within the layer is 243.8 (25) pm, therefore the N-coordination within the layers is resticted to only four Li-positions. As in LÌ2[LiN] (see ref. 3), the stacking sequence of the layers is ...AA... and they are interconnected via intermediate (Lii-xNi)-positions, resulting in infinite chains [(Lii_jNix)N2c] peφendicular through the layers ((Lio.23Nio.77)-N: 179.0 (5) pm). The structure of LÌ5[(Lii-JSIi^)N]3 is closely related to the crystal structure of Ba2(Ni i-iLi;t)NÌ2N2 (see ref. 4). Table 2. Final atomic coordinates and displacement parameters (in Â^)
doi:10.1524/ncrs.1998.213.14.31 fatcat:d6r7ug6hubcivmdex42iaxkywm