Materials Data on Ni4N3 by Materials Project
Ni4N3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ni–N bond lengths are 1.98 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded to six equivalent N3- atoms to form corner-sharing NiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–N bond lengths are 1.98 Å. N3- is bonded to six Ni+2.25+ atoms to form a mixture of edge and corner-sharing NNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
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