RuFe4N4 crystallizes in the triclinic P-1 space group. Ru(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 Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form FeN4 tetrahedra that share corners with three equivalent Fe(4)N5 square pyramids, corners with four equivalent Fe(2)N4 trigonal pyramids, and  an edgeedge with one Fe(4)N5 square pyramid. In the second Fe site, Fe(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted FeN4 trigonal pyramids that share corners with two equivalent Fe(4)N5 square pyramids, corners with four equivalent Fe(1)N4 tetrahedra, and edges with two equivalent Fe(2)N4 trigonal pyramids. In the third Fe site, Fe(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(4) atoms. In the fourth Fe site, Fe(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted FeN5 square pyramids that share corners with three equivalent Fe(1)N4 tetrahedra, corners with two equivalent Fe(2)N4 trigonal pyramids, edges with two equivalent Fe(4)N5 square pyramids, and  an edgeedge with one Fe(1)N4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ru(1), one Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form a mixture of corner and edge-sharing NFe5Ru octahedra. The corner-sharing octahedral tilt angles range from 16-18°. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Ru(1), one Fe(1), and two equivalent Fe(2) atoms. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ru(1), one Fe(1), one Fe(4), and two equivalent Fe(2) atoms. In the fourth N site, N(4) is bonded to one Ru(1), one Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form a mixture of corner and edge-sharing NFe5Ru octahedra. The corner-sharing octahedral tilt angles range from 16-18°.
RuFe4N4 crystallizes in the triclinic P-1 space group. Ru(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 Ru(1)-N(1) bond length is 2.08 Å. The Ru(1)-N(2) bond length is 1.96 Å. The Ru(1)-N(3) bond length is 2.07 Å. The Ru(1)-N(4) bond length is 2.06 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form FeN4 tetrahedra that share corners with three equivalent Fe(4)N5 square pyramids, corners with four equivalent Fe(2)N4 trigonal pyramids, and  an edgeedge with one Fe(4)N5 square pyramid. The Fe(1)-N(1) bond length is 1.94 Å. The Fe(1)-N(2) bond length is 1.84 Å. The Fe(1)-N(3) bond length is 1.83 Å. The Fe(1)-N(4) bond length is 1.92 Å. In the second Fe site, Fe(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted FeN4 trigonal pyramids that share corners with two equivalent Fe(4)N5 square pyramids, corners with four equivalent Fe(1)N4 tetrahedra, and edges with two equivalent Fe(2)N4 trigonal pyramids. There is one shorter (1.86 Å) and one longer (1.91 Å) Fe(2)-N(2) bond length. There is one shorter (1.93 Å) and one longer (1.94 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 two equivalent N(1) and two equivalent N(4) atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Fe(3)-N(1) bond length. There is one shorter (2.03 Å) and one longer (2.10 Å) Fe(3)-N(4) bond length. In the fourth Fe site, Fe(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form distorted FeN5 square pyramids that share corners with three equivalent Fe(1)N4 tetrahedra, corners with two equivalent Fe(2)N4 trigonal pyramids, edges with two equivalent Fe(4)N5 square pyramids, and  an edgeedge with one Fe(1)N4 tetrahedra. The Fe(4)-N(3) bond length is 2.25 Å. There is one shorter (1.99 Å) and one longer (2.02 Å) Fe(4)-N(1) bond length. There is one shorter (1.94 Å) and one longer (1.99 Å) Fe(4)-N(4) bond length. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ru(1), one Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form a mixture of corner and edge-sharing NFe5Ru octahedra. The corner-sharing octahedral tilt angles range from 16-18°. In the second N site, N(2) is bonded in a rectangular see-saw-like geometry to one Ru(1), one Fe(1), and two equivalent Fe(2) atoms. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ru(1), one Fe(1), one Fe(4), and two equivalent Fe(2) atoms. In the fourth N site, N(4) is bonded to one Ru(1), one Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form a mixture of corner and edge-sharing NFe5Ru octahedra. The corner-sharing octahedral tilt angles range from 16-18°.