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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
V5Si3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent N3- atoms. There are a spread of V–Si bond distances ranging from 2.52–2.80 Å. Both V–N bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing VSi6 octahedra. The corner-sharing octahedral tilt angles are 30°. All V–Si bond lengths are 2.48 Å. Si4- is bonded in a 9-coordinate geometry to nine V3+ atoms. N3- is bonded to six equivalent V3+ atoms to form face-sharing NV6 octahedra.