Ba3Mn3N5 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 7-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and three 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 Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing MnN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), three equivalent Ba(1), one Mn(2), and one Mn(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Mn(1) atoms to form distorted edge-sharing NBa4Mn2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Mn(3), and two equivalent Mn(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 Mn(1), and one Mn(3) atom.
Ba3Mn3N5 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 7-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and three equivalent N(2) atoms. The Ba(1)-N(1) bond length is 3.09 Å. The Ba(1)-N(3) bond length is 2.79 Å. The Ba(1)-N(4) bond length is 2.78 Å. The Ba(1)-N(5) bond length is 3.08 Å. There are a spread of Ba(1)-N(2) bond distances ranging from 2.70-3.41 Å. 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 2.84 Å. The Ba(2)-N(2) bond length is 3.20 Å. The Ba(2)-N(3) bond length is 2.84 Å. The Ba(2)-N(4) bond length is 2.93 Å. There are a spread of Ba(2)-N(5) bond distances ranging from 2.82-3.07 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 2.82 Å. The Ba(3)-N(2) bond length is 2.71 Å. The Ba(3)-N(4) bond length is 2.75 Å. There is one shorter (2.67 Å) and one longer (2.77 Å) Ba(3)-N(3) bond length. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. The Mn(1)-N(1) bond length is 1.89 Å. The Mn(1)-N(5) bond length is 1.82 Å. There is one shorter (1.87 Å) and one longer (1.88 Å) Mn(1)-N(3) bond length. In the second Mn site, Mn(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. The Mn(2)-N(1) bond length is 1.92 Å. The Mn(2)-N(2) bond length is 1.82 Å. There is one shorter (1.88 Å) and one longer (1.92 Å) Mn(2)-N(4) bond length. In the third Mn site, Mn(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing MnN4 tetrahedra. The Mn(3)-N(1) bond length is 2.08 Å. The Mn(3)-N(2) bond length is 1.94 Å. The Mn(3)-N(4) bond length is 2.25 Å. The Mn(3)-N(5) bond length is 1.93 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), three equivalent Ba(1), one Mn(2), and one Mn(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Mn(1) atoms to form distorted edge-sharing NBa4Mn2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Mn(3), and two equivalent Mn(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 Mn(1), and one Mn(3) atom.