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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
Ga2BiN crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ga2BiN sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a single-bond geometry to one N atom. The Ga–N bond length is 2.03 Å. In the second Ga site, Ga is bonded in a trigonal non-coplanar geometry to one Bi and three equivalent N atoms. The Ga–Bi bond length is 2.89 Å. All Ga–N bond lengths are 1.98 Å. Bi is bonded in a distorted single-bond geometry to one Ga atom. N is bonded to four Ga atoms to form corner-sharing NGa4 tetrahedra.
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