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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
Zn2SbN3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent SbN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.16 Å. Sb5+ is bonded to four N3- atoms to form SbN4 tetrahedra that share corners with two equivalent SbN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.07 Å) Sb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Zn2+ and one Sb5+ atom to form corner-sharing NZn3Sb tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Sb5+ atoms to form corner-sharing NZn2Sb2 tetrahedra.