Fe(C4N3)2 crystallizes in the orthorhombic Pmna space group. Fe(1) is bonded in an octahedral geometry to two equivalent N(1) and four equivalent N(2) atoms. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one C(3) and one N(1) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one C(3) and one N(2) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Fe(1) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Fe(1) and one C(2) atom.
Fe(C4N3)2 crystallizes in the orthorhombic Pmna space group. Fe(1) is bonded in an octahedral geometry to two equivalent N(1) and four equivalent N(2) atoms. Both Fe(1)-N(1) bond lengths are 1.93 Å. All Fe(1)-N(2) bond lengths are 1.91 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one C(3) and one N(1) atom. The C(1)-C(3) bond length is 1.41 Å. The C(1)-N(1) bond length is 1.17 Å. In the second C site, C(2) is bonded in a distorted linear geometry to one C(3) and one N(2) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-N(2) bond length is 1.17 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Fe(1) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Fe(1) and one C(2) atom.