MnFe5N4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Fe(2)N4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Fe site, Fe(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Mn(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 Mn(1), one Fe(2), and four equivalent Fe(1) atoms. In the second N site, N(2) is bonded to one Mn(1), one Fe(2), and four equivalent Fe(1) atoms to form a mixture of corner and edge-sharing NMnFe5 octahedra. The corner-sharing octahedral tilt angles range from 60-67°.
MnFe5N4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Fe(2)N4 tetrahedra. Both Mn(1)-N(1) bond lengths are 1.86 Å. Both Mn(1)-N(2) bond lengths are 1.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There is one shorter (1.86 Å) and one longer (2.26 Å) Fe(1)-N(1) bond length. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe(1)-N(2) bond length. In the second Fe site, Fe(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Mn(1)N4 tetrahedra. Both Fe(2)-N(1) bond lengths are 1.90 Å. Both Fe(2)-N(2) bond lengths are 1.92 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mn(1), one Fe(2), and four equivalent Fe(1) atoms. In the second N site, N(2) is bonded to one Mn(1), one Fe(2), and four equivalent Fe(1) atoms to form a mixture of corner and edge-sharing NMnFe5 octahedra. The corner-sharing octahedral tilt angles range from 60-67°.