Fe4IrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Fe site, Fe(2) is bonded to one N(4), two equivalent N(2), and two equivalent N(3) atoms to form distorted edge-sharing FeN5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Fe site, Fe(4) is bonded in a distorted see-saw-like geometry to one N(1), one N(3), and two equivalent N(4) atoms. Ir(1) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Fe(4), two equivalent Fe(3), and one Ir(1) atom to form distorted NFe4Ir trigonal bipyramids that share corners with four equivalent N(3)Fe5 trigonal bipyramids, edges with three equivalent N(4)Fe5Ir pentagonal pyramids, and  an edgeedge with one N(1)Fe4Ir trigonal bipyramid. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Ir(1) atom. In the third N site, N(3) is bonded to one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form NFe5 trigonal bipyramids that share corners with two equivalent N(4)Fe5Ir pentagonal pyramids, corners with four equivalent N(1)Fe4Ir trigonal bipyramids, edges with two equivalent N(4)Fe5Ir pentagonal pyramids, and  an edgeedge with one N(3)Fe5 trigonal bipyramid. In the fourth N site, N(4) is bonded to one Fe(1), one Fe(2), one Fe(3), two equivalent Fe(4), and one Ir(1) atom to form distorted NFe5Ir pentagonal pyramids that share corners with two equivalent N(3)Fe5 trigonal bipyramids,  an edgeedge with one N(4)Fe5Ir pentagonal pyramid, edges with two equivalent N(3)Fe5 trigonal bipyramids, and edges with three equivalent N(1)Fe4Ir trigonal bipyramids.
Fe4IrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Fe(1)-N(1) bond length is 1.93 Å. The Fe(1)-N(2) bond length is 1.88 Å. The Fe(1)-N(3) bond length is 1.89 Å. The Fe(1)-N(4) bond length is 1.96 Å. In the second Fe site, Fe(2) is bonded to one N(4), two equivalent N(2), and two equivalent N(3) atoms to form distorted edge-sharing FeN5 trigonal bipyramids. The Fe(2)-N(4) bond length is 2.15 Å. There is one shorter (1.90 Å) and one longer (1.92 Å) Fe(2)-N(2) bond length. There is one shorter (1.89 Å) and one longer (2.02 Å) Fe(2)-N(3) bond length. In the third Fe site, Fe(3) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. The Fe(3)-N(3) bond length is 1.89 Å. The Fe(3)-N(4) bond length is 1.97 Å. There is one shorter (1.91 Å) and one longer (1.93 Å) Fe(3)-N(1) bond length. In the fourth Fe site, Fe(4) is bonded in a distorted see-saw-like geometry to one N(1), one N(3), and two equivalent N(4) atoms. The Fe(4)-N(1) bond length is 1.95 Å. The Fe(4)-N(3) bond length is 1.92 Å. There is one shorter (1.90 Å) and one longer (2.03 Å) Fe(4)-N(4) bond length. Ir(1) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(4) atom. The Ir(1)-N(1) bond length is 2.10 Å. The Ir(1)-N(2) bond length is 1.94 Å. The Ir(1)-N(4) bond length is 2.05 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Fe(4), two equivalent Fe(3), and one Ir(1) atom to form distorted NFe4Ir trigonal bipyramids that share corners with four equivalent N(3)Fe5 trigonal bipyramids, edges with three equivalent N(4)Fe5Ir pentagonal pyramids, and  an edgeedge with one N(1)Fe4Ir trigonal bipyramid. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Ir(1) atom. In the third N site, N(3) is bonded to one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form NFe5 trigonal bipyramids that share corners with two equivalent N(4)Fe5Ir pentagonal pyramids, corners with four equivalent N(1)Fe4Ir trigonal bipyramids, edges with two equivalent N(4)Fe5Ir pentagonal pyramids, and  an edgeedge with one N(3)Fe5 trigonal bipyramid. In the fourth N site, N(4) is bonded to one Fe(1), one Fe(2), one Fe(3), two equivalent Fe(4), and one Ir(1) atom to form distorted NFe5Ir pentagonal pyramids that share corners with two equivalent N(3)Fe5 trigonal bipyramids,  an edgeedge with one N(4)Fe5Ir pentagonal pyramid, edges with two equivalent N(3)Fe5 trigonal bipyramids, and edges with three equivalent N(1)Fe4Ir trigonal bipyramids.