Ba8Fe3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing BaN5 square pyramids. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), and three equivalent N(2) atoms. In the third Ba site, Ba(3) is bonded in a distorted see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Ba site, Ba(4) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(3), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 22-48°. In the second N site, N(2) is bonded to one Ba(1), one Ba(4), three equivalent Ba(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 18-48°. In the third N site, N(3) is bonded to one Ba(2), one Ba(3), three equivalent Ba(4), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 18-21°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Fe(1) atom.
Ba8Fe3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing BaN5 square pyramids. The Ba(1)-N(2) bond length is 2.88 Å. There is one shorter (2.85 Å) and one longer (3.03 Å) Ba(1)-N(1) bond length. Both Ba(1)-N(4) bond lengths are 2.87 Å. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(3), one N(4), and three equivalent N(2) atoms. The Ba(2)-N(3) bond length is 2.80 Å. The Ba(2)-N(4) bond length is 2.83 Å. There are two shorter (2.91 Å) and one longer (2.92 Å) Ba(2)-N(2) bond length. In the third Ba site, Ba(3) is bonded in a distorted see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. The Ba(3)-N(3) bond length is 2.91 Å. The Ba(3)-N(4) bond length is 2.68 Å. Both Ba(3)-N(1) bond lengths are 2.91 Å. In the fourth Ba site, Ba(4) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. The Ba(4)-N(1) bond length is 2.85 Å. The Ba(4)-N(2) bond length is 3.00 Å. There is one shorter (2.79 Å) and two longer (2.90 Å) Ba(4)-N(3) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent N(4) atoms. Both Fe(1)-N(4) bond lengths are 1.73 Å. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. The Fe(2)-N(1) bond length is 1.76 Å. The Fe(2)-N(2) bond length is 1.73 Å. The Fe(2)-N(3) bond length is 1.76 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(3), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 22-48°. In the second N site, N(2) is bonded to one Ba(1), one Ba(4), three equivalent Ba(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 18-48°. In the third N site, N(3) is bonded to one Ba(2), one Ba(3), three equivalent Ba(4), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing NBa5Fe octahedra. The corner-sharing octahedral tilt angles range from 18-21°. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Fe(1) atom.