FeCo5N4 is Pyrite-derived structured and crystallizes in the orthorhombic Pmmn space group. Fe(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Co(2)N4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Co site, Co(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CoN4 tetrahedra that share corners with four equivalent Fe(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Fe(1), one Co(2), and four equivalent Co(1) atoms. In the second N site, N(2) is bonded to one Fe(1), one Co(2), and four equivalent Co(1) atoms to form a mixture of corner and edge-sharing NFeCo5 octahedra. The corner-sharing octahedral tilt angles range from 57-64°.
FeCo5N4 is Pyrite-derived structured and crystallizes in the orthorhombic Pmmn space group. Fe(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Co(2)N4 tetrahedra. Both Fe(1)-N(1) bond lengths are 1.86 Å. Both Fe(1)-N(2) bond lengths are 1.92 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There is one shorter (1.83 Å) and one longer (2.38 Å) Co(1)-N(1) bond length. There is one shorter (1.89 Å) and one longer (1.95 Å) Co(1)-N(2) bond length. In the second Co site, Co(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CoN4 tetrahedra that share corners with four equivalent Fe(1)N4 tetrahedra. Both Co(2)-N(1) bond lengths are 1.88 Å. Both Co(2)-N(2) bond lengths are 2.04 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Fe(1), one Co(2), and four equivalent Co(1) atoms. In the second N site, N(2) is bonded to one Fe(1), one Co(2), and four equivalent Co(1) atoms to form a mixture of corner and edge-sharing NFeCo5 octahedra. The corner-sharing octahedral tilt angles range from 57-64°.