FeZn5N4 crystallizes in the orthorhombic Pmmn space group. Fe(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Zn site, Zn(2) is bonded in a water-like geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Zn(2), and two equivalent Zn(1) atoms to form corner-sharing NZn3Fe tetrahedra. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Fe(1) and four equivalent Zn(1) atoms.
FeZn5N4 crystallizes in the orthorhombic Pmmn space group. Fe(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Fe(1)-N(1) bond lengths are 1.78 Å. Both Fe(1)-N(2) bond lengths are 1.84 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. The Zn(1)-N(1) bond length is 2.00 Å. There is one shorter (2.13 Å) and one longer (2.14 Å) Zn(1)-N(2) bond length. In the second Zn site, Zn(2) is bonded in a water-like geometry to two equivalent N(1) atoms. Both Zn(2)-N(1) bond lengths are 2.00 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Zn(2), and two equivalent Zn(1) atoms to form corner-sharing NZn3Fe tetrahedra. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Fe(1) and four equivalent Zn(1) atoms.