Ba3Fe3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and three equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing FeN4 tetrahedra. In the second Fe site, Fe(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing FeN4 tetrahedra. In the third Fe site, Fe(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Fe(1), and one Fe(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Fe(2), and one Fe(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Fe(1) atoms. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Fe(3), and two equivalent Fe(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Fe(1), and one Fe(3) atom.
Ba3Fe3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. The Ba(1)-N(1) bond length is 2.91 Å. The Ba(1)-N(3) bond length is 2.78 Å. The Ba(1)-N(4) bond length is 2.79 Å. The Ba(1)-N(5) bond length is 2.91 Å. There is one shorter (2.83 Å) and one longer (2.92 Å) Ba(1)-N(2) bond length. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and three equivalent N(5) atoms. The Ba(2)-N(1) bond length is 2.78 Å. The Ba(2)-N(2) bond length is 2.85 Å. The Ba(2)-N(3) bond length is 2.99 Å. The Ba(2)-N(4) bond length is 3.11 Å. There are a spread of Ba(2)-N(5) bond distances ranging from 2.86-3.18 Å. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. The Ba(3)-N(1) bond length is 2.74 Å. The Ba(3)-N(2) bond length is 2.80 Å. The Ba(3)-N(4) bond length is 2.88 Å. There is one shorter (2.81 Å) and one longer (2.86 Å) Ba(3)-N(3) bond length. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of edge and corner-sharing FeN4 tetrahedra. The Fe(1)-N(1) bond length is 1.75 Å. The Fe(1)-N(5) bond length is 1.83 Å. There is one shorter (1.87 Å) and one longer (1.88 Å) Fe(1)-N(3) bond length. In the second Fe site, Fe(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing FeN4 tetrahedra. The Fe(2)-N(1) bond length is 1.77 Å. The Fe(2)-N(2) bond length is 1.89 Å. There is one shorter (1.89 Å) and one longer (1.92 Å) Fe(2)-N(4) bond length. In the third Fe site, Fe(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one N(5) atom. The Fe(3)-N(2) bond length is 1.82 Å. The Fe(3)-N(4) bond length is 1.84 Å. The Fe(3)-N(5) bond length is 1.77 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Fe(1), and one Fe(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Fe(2), and one Fe(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Fe(1) atoms. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Fe(3), and two equivalent Fe(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Fe(1), and one Fe(3) atom.