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IrTe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent Te2- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ir–Te bond lengths are 2.70 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Ir4+ and one Te2- atom. The Te–Te bond length is 3.01 Å.
IrTe2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.66 Å) and four longer (2.69 Å) Ir–Te bond lengths. Te2- is bonded in a distorted trigonal planar geometry to three equivalent Ir4+ atoms.
IrTe2 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are four shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ir–Te bond distances ranging from 2.63–2.77 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ir4+ and one Te2- atom. The Te–Te bond length is 2.99 Å.
IrTe2 is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one IrTe2 sheet oriented in the (0, 0, 1) direction. Ir4+ is bonded to six equivalent Te2- atoms to form edge-sharing IrTe6 octahedra. All Ir–Te bond lengths are 2.68 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms.
IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ir–Te bond distances ranging from 2.64–2.77 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms.
IrTe2 is Calaverite-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one IrTe2 sheet oriented in the (0, 1, 1) direction. there are three inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Te2- atoms to form edge-sharing IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.64–2.72 Å. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form edge-sharing IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.66–2.70 Å. In the third Ir4+ site, Ir4+ is bonded to six Te2- atoms to form edge-sharing IrTe6 octahedra. There are two shorter (2.67 Å) and four longer (2.68 Å) Ir–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms.