IrTe2 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent Te(1) and four equivalent Te(3) atoms to form IrTe6 octahedra that share corners with eight equivalent Ir(2)Te6 octahedra, corners with four equivalent Te(3)TeIr3 tetrahedra, and edges with two equivalent Ir(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the second Ir site, Ir(2) is bonded to one Te(3), two equivalent Te(1), and three equivalent Te(2) atoms to form IrTe6 octahedra that share corners with four equivalent Ir(1)Te6 octahedra,  a cornercorner with one Te(3)TeIr3 tetrahedra, and edges with four equivalent Ir(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one Ir(1) and two equivalent Ir(2) atoms. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to three equivalent Ir(2) atoms. In the third Te site, Te(3) is bonded to one Ir(2), two equivalent Ir(1), and one Te(3) atom to form distorted TeTeIr3 tetrahedra that share  a cornercorner with one Ir(2)Te6 octahedra, corners with two equivalent Ir(1)Te6 octahedra, corners with four equivalent Te(3)TeIr3 tetrahedra, and  an edgeedge with one Te(3)TeIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 75-81°.
IrTe2 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent Te(1) and four equivalent Te(3) atoms to form IrTe6 octahedra that share corners with eight equivalent Ir(2)Te6 octahedra, corners with four equivalent Te(3)TeIr3 tetrahedra, and edges with two equivalent Ir(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. Both Ir(1)-Te(1) bond lengths are 2.68 Å. All Ir(1)-Te(3) bond lengths are 2.67 Å. In the second Ir site, Ir(2) is bonded to one Te(3), two equivalent Te(1), and three equivalent Te(2) atoms to form IrTe6 octahedra that share corners with four equivalent Ir(1)Te6 octahedra,  a cornercorner with one Te(3)TeIr3 tetrahedra, and edges with four equivalent Ir(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. The Ir(2)-Te(3) bond length is 2.61 Å. Both Ir(2)-Te(1) bond lengths are 2.64 Å. There are two shorter (2.68 Å) and one longer (2.76 Å) Ir(2)-Te(2) bond length. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one Ir(1) and two equivalent Ir(2) atoms. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to three equivalent Ir(2) atoms. In the third Te site, Te(3) is bonded to one Ir(2), two equivalent Ir(1), and one Te(3) atom to form distorted TeTeIr3 tetrahedra that share  a cornercorner with one Ir(2)Te6 octahedra, corners with two equivalent Ir(1)Te6 octahedra, corners with four equivalent Te(3)TeIr3 tetrahedra, and  an edgeedge with one Te(3)TeIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 75-81°. The Te(3)-Te(3) bond length is 2.97 Å.