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
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
(CrF4)2N2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of four ammonia molecules and one CrF4 sheet oriented in the (0, 0, 1) direction. In the CrF4 sheet, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is two shorter (1.77 Å) and four longer (1.93 Å) Cr–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr3+ atom.