ZrFeN2 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form ZrN5 trigonal bipyramids that share corners with four equivalent Zr(1)N5 trigonal bipyramids, corners with four equivalent Fe(1)N5 trigonal bipyramids, edges with two equivalent Zr(1)N5 trigonal bipyramids, and edges with four equivalent Fe(1)N5 trigonal bipyramids. Fe(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form FeN5 trigonal bipyramids that share corners with four equivalent Zr(1)N5 trigonal bipyramids, corners with four equivalent Fe(1)N5 trigonal bipyramids, edges with two equivalent Fe(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Zr(1) and two equivalent Fe(1) atoms to form NZr3Fe2 trigonal bipyramids that share corners with four equivalent N(2)Zr2Fe3 trigonal bipyramids, corners with four equivalent N(1)Zr3Fe2 trigonal bipyramids, edges with two equivalent N(1)Zr3Fe2 trigonal bipyramids, and edges with four equivalent N(2)Zr2Fe3 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Zr(1) and three equivalent Fe(1) atoms to form NZr2Fe3 trigonal bipyramids that share corners with four equivalent N(2)Zr2Fe3 trigonal bipyramids, corners with four equivalent N(1)Zr3Fe2 trigonal bipyramids, edges with two equivalent N(2)Zr2Fe3 trigonal bipyramids, and edges with four equivalent N(1)Zr3Fe2 trigonal bipyramids.
ZrFeN2 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form ZrN5 trigonal bipyramids that share corners with four equivalent Zr(1)N5 trigonal bipyramids, corners with four equivalent Fe(1)N5 trigonal bipyramids, edges with two equivalent Zr(1)N5 trigonal bipyramids, and edges with four equivalent Fe(1)N5 trigonal bipyramids. There is one shorter (2.09 Å) and one longer (2.11 Å) Zr(1)-N(2) bond length. There is one shorter (2.18 Å) and two longer (2.20 Å) Zr(1)-N(1) bond lengths. Fe(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form FeN5 trigonal bipyramids that share corners with four equivalent Zr(1)N5 trigonal bipyramids, corners with four equivalent Fe(1)N5 trigonal bipyramids, edges with two equivalent Fe(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. There is one shorter (2.07 Å) and one longer (2.13 Å) Fe(1)-N(1) bond length. There is one shorter (1.98 Å) and two longer (2.20 Å) Fe(1)-N(2) bond lengths. There are two inequivalent N sites. In the first N site, N(1) is bonded to three equivalent Zr(1) and two equivalent Fe(1) atoms to form NZr3Fe2 trigonal bipyramids that share corners with four equivalent N(2)Zr2Fe3 trigonal bipyramids, corners with four equivalent N(1)Zr3Fe2 trigonal bipyramids, edges with two equivalent N(1)Zr3Fe2 trigonal bipyramids, and edges with four equivalent N(2)Zr2Fe3 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Zr(1) and three equivalent Fe(1) atoms to form NZr2Fe3 trigonal bipyramids that share corners with four equivalent N(2)Zr2Fe3 trigonal bipyramids, corners with four equivalent N(1)Zr3Fe2 trigonal bipyramids, edges with two equivalent N(2)Zr2Fe3 trigonal bipyramids, and edges with four equivalent N(1)Zr3Fe2 trigonal bipyramids.