Mn3FeN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a see-saw-like geometry to one N(2), one N(3), and two equivalent N(1) atoms. In the second Mn site, Mn(2) is bonded in a see-saw-like geometry to one N(1), one N(3), and two equivalent N(2) atoms. In the third Mn site, Mn(3) is bonded in a see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Fe(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), one Mn(3), two equivalent Mn(1), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids. In the second N site, N(2) is bonded to one Mn(1), one Mn(3), two equivalent Mn(2), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids. In the third N site, N(3) is bonded to one Mn(1), one Mn(2), two equivalent Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids.
Mn3FeN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a see-saw-like geometry to one N(2), one N(3), and two equivalent N(1) atoms. The Mn(1)-N(2) bond length is 1.98 Å. The Mn(1)-N(3) bond length is 1.98 Å. Both Mn(1)-N(1) bond lengths are 1.97 Å. In the second Mn site, Mn(2) is bonded in a see-saw-like geometry to one N(1), one N(3), and two equivalent N(2) atoms. The Mn(2)-N(1) bond length is 1.98 Å. The Mn(2)-N(3) bond length is 1.98 Å. Both Mn(2)-N(2) bond lengths are 1.97 Å. In the third Mn site, Mn(3) is bonded in a see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. The Mn(3)-N(1) bond length is 1.98 Å. The Mn(3)-N(2) bond length is 1.98 Å. Both Mn(3)-N(3) bond lengths are 1.97 Å. Fe(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. The Fe(1)-N(1) bond length is 1.83 Å. The Fe(1)-N(2) bond length is 1.83 Å. The Fe(1)-N(3) bond length is 1.83 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), one Mn(3), two equivalent Mn(1), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids. In the second N site, N(2) is bonded to one Mn(1), one Mn(3), two equivalent Mn(2), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids. In the third N site, N(3) is bonded to one Mn(1), one Mn(2), two equivalent Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids.