Mn(Fe5N4)2 crystallizes in the monoclinic C2/m space group. Mn(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a T-shaped geometry to one N(1), one N(2), and one N(3) atom. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(4) atoms. In the third Fe site, Fe(3) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of corner and edge-sharing FeN5 square pyramids. 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 a mixture of corner and edge-sharing FeN5 square pyramids. In the fifth Fe site, Fe(5) is bonded in a distorted square co-planar geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Fe(2), one Fe(5), and two equivalent Fe(4) atoms to form distorted NFe5 trigonal bipyramids that share  a cornercorner with one N(3)MnFe5 octahedra, corners with two equivalent N(4)MnFe5 octahedra, corners with two equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids, edges with two equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(4)MnFe5 octahedra. The corner-sharing octahedral tilt angles range from 14-80°. In the second N site, N(2) is bonded to one Fe(1), one Fe(5), and three equivalent Fe(3) atoms to form distorted NFe5 square pyramids that share corners with three equivalent N(4)MnFe5 octahedra, corners with two equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids, edges with three equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(2)Fe5 square pyramids. The corner-sharing octahedral tilt angles range from 3-83°. In the third N site, N(3) is bonded to one Mn(1), one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(5) atoms to form NMnFe5 octahedra that share  a cornercorner with one N(4)MnFe5 octahedra, corners with three equivalent N(3)MnFe5 octahedra,  a cornercorner with one N(1)Fe5 trigonal bipyramid, edges with two equivalent N(4)MnFe5 octahedra, edges with three equivalent N(2)Fe5 square pyramids, and edges with two equivalent N(1)Fe5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-19°. In the fourth N site, N(4) is bonded to one Mn(1), one Fe(3), two equivalent Fe(2), and two equivalent Fe(4) atoms to form NMnFe5 octahedra that share  a cornercorner with one N(3)MnFe5 octahedra, corners with three equivalent N(4)MnFe5 octahedra, corners with three equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids,  an edgeedge with one N(4)MnFe5 octahedra, edges with two equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(1)Fe5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-26°.
Mn(Fe5N4)2 crystallizes in the monoclinic C2/m space group. Mn(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. Both Mn(1)-N(3) bond lengths are 2.03 Å. Both Mn(1)-N(4) bond lengths are 2.02 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a T-shaped geometry to one N(1), one N(2), and one N(3) atom. The Fe(1)-N(1) bond length is 1.86 Å. The Fe(1)-N(2) bond length is 1.86 Å. The Fe(1)-N(3) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(4) atoms. The Fe(2)-N(1) bond length is 1.87 Å. Both Fe(2)-N(4) bond lengths are 1.96 Å. In the third Fe site, Fe(3) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of corner and edge-sharing FeN5 square pyramids. The Fe(3)-N(3) bond length is 2.00 Å. The Fe(3)-N(4) bond length is 2.01 Å. There are two shorter (1.94 Å) and one longer (1.96 Å) Fe(3)-N(2) 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 a mixture of corner and edge-sharing FeN5 square pyramids. The Fe(4)-N(3) bond length is 2.01 Å. Both Fe(4)-N(1) bond lengths are 1.95 Å. There is one shorter (2.00 Å) and one longer (2.07 Å) Fe(4)-N(4) bond length. In the fifth Fe site, Fe(5) is bonded in a distorted square co-planar geometry to one N(1), one N(2), and two equivalent N(3) atoms. The Fe(5)-N(1) bond length is 2.01 Å. The Fe(5)-N(2) bond length is 1.93 Å. Both Fe(5)-N(3) bond lengths are 1.94 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Fe(2), one Fe(5), and two equivalent Fe(4) atoms to form distorted NFe5 trigonal bipyramids that share  a cornercorner with one N(3)MnFe5 octahedra, corners with two equivalent N(4)MnFe5 octahedra, corners with two equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids, edges with two equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(4)MnFe5 octahedra. The corner-sharing octahedral tilt angles range from 14-80°. In the second N site, N(2) is bonded to one Fe(1), one Fe(5), and three equivalent Fe(3) atoms to form distorted NFe5 square pyramids that share corners with three equivalent N(4)MnFe5 octahedra, corners with two equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids, edges with three equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(2)Fe5 square pyramids. The corner-sharing octahedral tilt angles range from 3-83°. In the third N site, N(3) is bonded to one Mn(1), one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(5) atoms to form NMnFe5 octahedra that share  a cornercorner with one N(4)MnFe5 octahedra, corners with three equivalent N(3)MnFe5 octahedra,  a cornercorner with one N(1)Fe5 trigonal bipyramid, edges with two equivalent N(4)MnFe5 octahedra, edges with three equivalent N(2)Fe5 square pyramids, and edges with two equivalent N(1)Fe5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-19°. In the fourth N site, N(4) is bonded to one Mn(1), one Fe(3), two equivalent Fe(2), and two equivalent Fe(4) atoms to form NMnFe5 octahedra that share  a cornercorner with one N(3)MnFe5 octahedra, corners with three equivalent N(4)MnFe5 octahedra, corners with three equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids,  an edgeedge with one N(4)MnFe5 octahedra, edges with two equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(1)Fe5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-26°.