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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
Fe6Ge2N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to four equivalent Ge and two equivalent N atoms. All Fe–Ge bond lengths are 2.62 Å. Both Fe–N bond lengths are 1.88 Å. In the second Fe site, Fe is bonded to eight Fe and four equivalent Ge atoms to form distorted FeFe8Ge4 cuboctahedra that share corners with four equivalent FeFe8Ge4 cuboctahedra, corners with four equivalent NFe6 octahedra, edges with eight equivalent GeFe12 cuboctahedra, faces with four equivalent GeFe12 cuboctahedra, and faces with eight equivalent FeFe8Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.51 Å) and four longer (2.66 Å) Fe–Fe bond lengths. All Fe–Ge bond lengths are 2.56 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four equivalent Fe, four equivalent Ge, and one N atom. All Fe–Ge bond lengths are 2.66 Å. The Fe–N bond length is 1.90 Å. Ge is bonded to twelve Fe atoms to form GeFe12 cuboctahedra that share corners with twelve equivalent GeFe12 cuboctahedra, edges with eight equivalent FeFe8Ge4 cuboctahedra, faces with four equivalent FeFe8Ge4 cuboctahedra, faces with six equivalent GeFe12 cuboctahedra, and faces with four equivalent NFe6 octahedra. N is bonded to six Fe atoms to form NFe6 octahedra that share corners with eight equivalent FeFe8Ge4 cuboctahedra, corners with four equivalent NFe6 octahedra, and faces with eight equivalent GeFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
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