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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
TiCrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent CrN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent CrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–N bond lengths are 2.11 Å. Cr2+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent CrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Cr–N bond lengths are 2.08 Å. N3- is bonded to three equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of corner and edge-sharing NTi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.