IrCo4N4 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Co site, Co(2) is bonded in a 3-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the third Co site, Co(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(4) atoms. In the fourth Co site, Co(4) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ir(1), one Co(1), two equivalent Co(3), and two equivalent Co(4) atoms to form NCo5Ir octahedra that share corners with two equivalent N(2)Co3Ir trigonal pyramids, corners with two equivalent N(3)Co3Ir trigonal pyramids, edges with two equivalent N(1)Co5Ir octahedra, and  an edgeedge with one N(3)Co3Ir trigonal pyramid. In the second N site, N(2) is bonded to one Ir(1), one Co(1), and two equivalent Co(2) atoms to form distorted NCo3Ir trigonal pyramids that share corners with two equivalent N(1)Co5Ir octahedra, corners with four equivalent N(3)Co3Ir trigonal pyramids, and  an edgeedge with one N(2)Co3Ir trigonal pyramid. The corner-sharing octahedral tilt angles range from 40-52°. In the third N site, N(3) is bonded to one Ir(1), one Co(1), one Co(2), and one Co(4) atom to form distorted NCo3Ir trigonal pyramids that share corners with two equivalent N(1)Co5Ir octahedra, corners with four equivalent N(2)Co3Ir trigonal pyramids, and  an edgeedge with one N(1)Co5Ir octahedra. The corner-sharing octahedral tilt angles range from 16-38°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ir(1), one Co(1), one Co(2), one Co(4), and two equivalent Co(3) atoms.
IrCo4N4 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Ir(1)-N(1) bond length is 2.04 Å. The Ir(1)-N(2) bond length is 2.02 Å. The Ir(1)-N(3) bond length is 2.03 Å. The Ir(1)-N(4) bond length is 2.19 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Co(1)-N(1) bond length is 2.02 Å. The Co(1)-N(2) bond length is 1.81 Å. The Co(1)-N(3) bond length is 1.89 Å. The Co(1)-N(4) bond length is 1.86 Å. In the second Co site, Co(2) is bonded in a 3-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. The Co(2)-N(3) bond length is 1.84 Å. The Co(2)-N(4) bond length is 2.47 Å. There is one shorter (1.87 Å) and one longer (1.88 Å) Co(2)-N(2) bond length. In the third Co site, Co(3) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(4) atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Co(3)-N(1) bond length. There is one shorter (1.85 Å) and one longer (2.11 Å) Co(3)-N(4) bond length. In the fourth Co site, Co(4) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. The Co(4)-N(3) bond length is 1.91 Å. The Co(4)-N(4) bond length is 1.91 Å. There is one shorter (1.93 Å) and one longer (2.03 Å) Co(4)-N(1) bond length. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ir(1), one Co(1), two equivalent Co(3), and two equivalent Co(4) atoms to form NCo5Ir octahedra that share corners with two equivalent N(2)Co3Ir trigonal pyramids, corners with two equivalent N(3)Co3Ir trigonal pyramids, edges with two equivalent N(1)Co5Ir octahedra, and  an edgeedge with one N(3)Co3Ir trigonal pyramid. In the second N site, N(2) is bonded to one Ir(1), one Co(1), and two equivalent Co(2) atoms to form distorted NCo3Ir trigonal pyramids that share corners with two equivalent N(1)Co5Ir octahedra, corners with four equivalent N(3)Co3Ir trigonal pyramids, and  an edgeedge with one N(2)Co3Ir trigonal pyramid. The corner-sharing octahedral tilt angles range from 40-52°. In the third N site, N(3) is bonded to one Ir(1), one Co(1), one Co(2), and one Co(4) atom to form distorted NCo3Ir trigonal pyramids that share corners with two equivalent N(1)Co5Ir octahedra, corners with four equivalent N(2)Co3Ir trigonal pyramids, and  an edgeedge with one N(1)Co5Ir octahedra. The corner-sharing octahedral tilt angles range from 16-38°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ir(1), one Co(1), one Co(2), one Co(4), and two equivalent Co(3) atoms.