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IrTe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ir is bonded in a 6-coordinate geometry to two equivalent Ir and six equivalent Te atoms. Both Ir–Ir bond lengths are 2.83 Å. All Ir–Te bond lengths are 2.76 Å. Te is bonded in a 6-coordinate geometry to six equivalent Ir atoms.
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.
Ir3Te8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.73 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are four shorter (2.70 Å) and two longer (2.74 Å) Ir–Te bond lengths. In the third Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.68–2.72 Å. In the fourth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.68–2.73 Å. In the fifth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.71 Å. In the sixth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.71 Å. There are twelve inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 1-coordinate geometry to one Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.88 Å. In the third Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.92 Å. In the fourth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.94 Å. In the fifth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. In the sixth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. In the seventh Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. In the ninth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.91 Å. In the tenth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the eleventh Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the twelfth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.93 Å.
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 Marcasite-like structured and crystallizes in the orthorhombic Pnma 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 IrTe6 octahedra that share corners with four equivalent IrTe6 octahedra, corners with two equivalent TeTeIr3 tetrahedra, and edges with four equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.64–2.74 Å. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form IrTe6 octahedra that share corners with eight IrTe6 octahedra, a cornercorner with one TeTeIr3 tetrahedra, and edges with two equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.63–2.73 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ir4+ and one Te2- atom to form distorted TeTeIr3 tetrahedra that share corners with three IrTe6 octahedra and corners with six equivalent TeTeIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 77–84°. The Te–Te bond length is 2.94 Å. 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. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three 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.
Ir3Te8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.68 Å) and four longer (2.71 Å) Ir–Te bond lengths. There are two inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two equivalent Ir+3.33+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three equivalent Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.93 Å.