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DOE OSTI2020

Materials Data on Ni(N3O2)2 by Materials Project

NiO4N2(N2)2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules and two NiO4N2 clusters. In each NiO4N2 cluster, Ni2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 2.02 Å. N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.29 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiH12(N3O2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗