SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
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
Co(NO)2CoI4(NO)2(N2)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of sixteen nitrogen molecules, two Co(NO)2 clusters, and four CoI4(NO)2 clusters. In each Co(NO)2 cluster, Co2+ is bonded in a 3-coordinate geometry to one N+0.67+ and two O2- atoms. The Co–N bond length is 1.86 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Co–O bond lengths. There are two inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a distorted linear geometry to one Co2+ and one N+0.67+ atom. The N–N bond length is 1.15 Å. In the second N+0.67+ site, N+0.67+ is bonded in a water-like geometry to two O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. In each CoI4(NO)2 cluster, Co2+ is bonded in a distorted trigonal non-coplanar geometry to one N+0.67+ and two O2- atoms. The Co–N bond length is 1.77 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) Co–O bond lengths. There are two inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one I1- atom. The N–I bond length is 1.94 Å. In the second N+0.67+ site, N+0.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.27 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 distorted L-shaped geometry to one Co2+, one N+0.67+, and one I1- atom. The O–I bond length is 3.66 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one N+0.67+ atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one N+0.67+ and one I1- atom. The I–I bond length is 2.85 Å. In the second I1- site, I1- is bonded in a single-bond geometry to one I1- atom. The I–I bond length is 2.68 Å. In the third I1- site, I1- is bonded in a single-bond geometry to one I1- atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one O2- and one I1- atom.