SEARCH · Search NASA
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
(VS4)2(N2)3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four VS4 clusters. In each VS4 cluster, V5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of V–S bond distances ranging from 2.11–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one V5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one V5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one V5+ atom.