Fe2N is zeta iron carbide-like structured and crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(3) atoms. In the third Fe site, Fe(3) is bonded in a 3-coordinate 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 two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second N site, N(2) is bonded to two equivalent Fe(3) and four equivalent Fe(1) atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third N site, N(3) is bonded to two equivalent Fe(3) and four equivalent Fe(2) atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°.
Fe2N is zeta iron carbide-like structured and crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. The Fe(1)-N(1) bond length is 2.01 Å. There is one shorter (1.99 Å) and one longer (2.02 Å) Fe(1)-N(2) bond length. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(3) atoms. The Fe(2)-N(1) bond length is 2.01 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe(2)-N(3) bond length. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(3) atom. The Fe(3)-N(1) bond length is 2.03 Å. The Fe(3)-N(2) bond length is 2.01 Å. The Fe(3)-N(3) bond length is 2.00 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second N site, N(2) is bonded to two equivalent Fe(3) and four equivalent Fe(1) atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third N site, N(3) is bonded to two equivalent Fe(3) and four equivalent Fe(2) atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°.