IrTe7Cl7 is alpha structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one IrTe7Cl7 cluster. Ir(1) is bonded to one Te(1), one Te(4), one Te(6), one Te(7), and two equivalent Te(5) atoms to form edge-sharing IrTe6 octahedra. There are seven inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Ir(1), one Te(2), one Te(3), and one Cl(7) atom. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Te(1), one Te(4), and one Te(5) atom. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Te(1), one Te(4), one Te(5), and one Cl(1) atom. In the fourth Te site, Te(4) is bonded in a 2-coordinate geometry to one Ir(1), one Te(2), one Te(3), and one Cl(5) atom. In the fifth Te site, Te(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ir(1), one Te(2), and one Te(3) atom. In the sixth Te site, Te(6) is bonded in a distorted square pyramidal geometry to one Ir(1), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. In the seventh Te site, Te(7) is bonded in a distorted see-saw-like geometry to one Ir(1), one Cl(5), one Cl(6), and one Cl(7) atom. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 120 degrees geometry to one Te(3) and one Te(6) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Te(6) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Te(6) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Te(6) atom. In the fifth Cl site, Cl(5) is bonded in an L-shaped geometry to one Te(4) and one Te(7) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Te(7) atom. In the seventh Cl site, Cl(7) is bonded in an L-shaped geometry to one Te(1) and one Te(7) atom.
IrTe7Cl7 is alpha structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one IrTe7Cl7 cluster. Ir(1) is bonded to one Te(1), one Te(4), one Te(6), one Te(7), and two equivalent Te(5) atoms to form edge-sharing IrTe6 octahedra. The Ir(1)-Te(1) bond length is 2.70 Å. The Ir(1)-Te(4) bond length is 2.67 Å. The Ir(1)-Te(6) bond length is 2.70 Å. The Ir(1)-Te(7) bond length is 2.65 Å. There is one shorter (2.72 Å) and one longer (2.73 Å) Ir(1)-Te(5) bond length. There are seven inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to one Ir(1), one Te(2), one Te(3), and one Cl(7) atom. The Te(1)-Te(2) bond length is 2.84 Å. The Te(1)-Te(3) bond length is 2.86 Å. The Te(1)-Cl(7) bond length is 2.92 Å. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Te(1), one Te(4), and one Te(5) atom. The Te(2)-Te(4) bond length is 2.83 Å. The Te(2)-Te(5) bond length is 3.06 Å. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Te(1), one Te(4), one Te(5), and one Cl(1) atom. The Te(3)-Te(4) bond length is 2.83 Å. The Te(3)-Te(5) bond length is 2.98 Å. The Te(3)-Cl(1) bond length is 3.04 Å. In the fourth Te site, Te(4) is bonded in a 2-coordinate geometry to one Ir(1), one Te(2), one Te(3), and one Cl(5) atom. The Te(4)-Cl(5) bond length is 2.93 Å. In the fifth Te site, Te(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ir(1), one Te(2), and one Te(3) atom. In the sixth Te site, Te(6) is bonded in a distorted square pyramidal geometry to one Ir(1), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. The Te(6)-Cl(1) bond length is 2.78 Å. The Te(6)-Cl(2) bond length is 2.53 Å. The Te(6)-Cl(3) bond length is 2.47 Å. The Te(6)-Cl(4) bond length is 2.65 Å. In the seventh Te site, Te(7) is bonded in a distorted see-saw-like geometry to one Ir(1), one Cl(5), one Cl(6), and one Cl(7) atom. The Te(7)-Cl(5) bond length is 2.60 Å. The Te(7)-Cl(6) bond length is 2.38 Å. The Te(7)-Cl(7) bond length is 2.59 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted bent 120 degrees geometry to one Te(3) and one Te(6) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Te(6) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Te(6) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Te(6) atom. In the fifth Cl site, Cl(5) is bonded in an L-shaped geometry to one Te(4) and one Te(7) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Te(7) atom. In the seventh Cl site, Cl(7) is bonded in an L-shaped geometry to one Te(1) and one Te(7) atom.