IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one Te(4), two equivalent Te(3), and three equivalent Te(2) atoms to form IrTe6 octahedra that share corners with four equivalent Ir(2)Te6 octahedra, corners with two equivalent Te(1)TeIr3 tetrahedra, and edges with four equivalent Ir(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second Ir site, Ir(2) is bonded to one Te(3), two equivalent Te(4), and three equivalent Te(1) atoms to form IrTe6 octahedra that share corners with four equivalent Ir(1)Te6 octahedra, corners with four equivalent Ir(2)Te6 octahedra,  a cornercorner with one Te(1)TeIr3 tetrahedra, and edges with two equivalent Ir(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Ir(2) 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, and corners with six equivalent Te(1)TeIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 77-84°. In the second Te site, Te(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir(1) atoms. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Ir(2), two equivalent Ir(1), and one Te(1) atom. In the fourth Te site, Te(4) is bonded in a distorted trigonal non-coplanar geometry to one Ir(1) and two equivalent Ir(2) atoms.
IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one Te(4), two equivalent Te(3), and three equivalent Te(2) atoms to form IrTe6 octahedra that share corners with four equivalent Ir(2)Te6 octahedra, corners with two equivalent Te(1)TeIr3 tetrahedra, and edges with four equivalent Ir(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. The Ir(1)-Te(4) bond length is 2.67 Å. Both Ir(1)-Te(3) bond lengths are 2.62 Å. There is one shorter (2.69 Å) and two longer (2.72 Å) Ir(1)-Te(2) bond lengths. In the second Ir site, Ir(2) is bonded to one Te(3), two equivalent Te(4), and three equivalent Te(1) atoms to form IrTe6 octahedra that share corners with four equivalent Ir(1)Te6 octahedra, corners with four equivalent Ir(2)Te6 octahedra,  a cornercorner with one Te(1)TeIr3 tetrahedra, and edges with two equivalent Ir(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. The Ir(2)-Te(3) bond length is 2.68 Å. Both Ir(2)-Te(4) bond lengths are 2.71 Å. There is one shorter (2.61 Å) and two longer (2.64 Å) Ir(2)-Te(1) bond lengths. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Ir(2) 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, and corners with six equivalent Te(1)TeIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 77-84°. The Te(1)-Te(3) bond length is 2.92 Å. In the second Te site, Te(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir(1) atoms. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Ir(2), two equivalent Ir(1), and one Te(1) atom. In the fourth Te site, Te(4) is bonded in a distorted trigonal non-coplanar geometry to one Ir(1) and two equivalent Ir(2) atoms.