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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
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
V4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six equivalent Ni atoms. All V–Ni bond lengths are 2.34 Å. In the second V site, V is bonded in a distorted bent 150 degrees geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.58 Å) and two longer (2.87 Å) V–Ni bond lengths. Both V–N bond lengths are 2.01 Å. Ni is bonded in a 12-coordinate geometry to nine V and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.51 Å. N is bonded to six equivalent V atoms to form corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 35°.