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Li3Ni is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four equivalent Ni atoms. There are two shorter (2.69 Å) and two longer (2.72 Å) Li–Ni bond lengths. Ni is bonded to twelve equivalent Li atoms to form a mixture of face and corner-sharing NiLi12 cuboctahedra.
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