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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
IrTe6Cl3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three IrTe6Cl3 ribbons oriented in the (0, 0, 1) direction. Ir3+ is bonded in an octahedral geometry to six equivalent Te atoms. All Ir–Te bond lengths are 2.70 Å. Te is bonded in a 4-coordinate geometry to one Ir3+, two equivalent Te, and one Cl1- atom. Both Te–Te bond lengths are 2.92 Å. The Te–Cl bond length is 2.82 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Te atoms.