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TcNiAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcNiAl2 ribbons oriented in the (1, 0, 0) direction. Tc is bonded in a linear geometry to two equivalent Al atoms. Both Tc–Al bond lengths are 2.44 Å. Ni is bonded in a linear geometry to two equivalent Al atoms. Both Ni–Al bond lengths are 2.33 Å. Al is bonded in a linear geometry to one Tc and one Ni atom.
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