Ba3V3N5 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 5-coordinate geometry to 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 8-coordinate geometry to one N(2), one N(3), one N(4), two equivalent N(1), 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 V sites. In the first V site, V(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 VN4 tetrahedra. In the second V site, V(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 VN4 tetrahedra. In the third V site, V(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 VN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(3), two equivalent Ba(2), one V(1), one V(2), and one V(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one V(2), and one V(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 V(1) atoms to form distorted edge-sharing NBa4V2 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 V(3), and two equivalent V(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 V(1), and one V(3) atom.
Ba3V3N5 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 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. The Ba(1)-N(3) bond length is 2.76 Å. The Ba(1)-N(4) bond length is 2.89 Å. The Ba(1)-N(5) bond length is 3.10 Å. There is one shorter (2.75 Å) and one longer (3.11 Å) Ba(1)-N(2) bond length. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one N(2), one N(3), one N(4), two equivalent N(1), and three equivalent N(5) atoms. The Ba(2)-N(2) bond length is 3.26 Å. The Ba(2)-N(3) bond length is 2.89 Å. The Ba(2)-N(4) bond length is 2.89 Å. There is one shorter (2.93 Å) and one longer (3.32 Å) Ba(2)-N(1) bond length. There are a spread of Ba(2)-N(5) bond distances ranging from 2.88-3.15 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 2.76 Å. The Ba(3)-N(2) bond length is 2.69 Å. The Ba(3)-N(4) bond length is 2.87 Å. There is one shorter (2.70 Å) and one longer (2.84 Å) Ba(3)-N(3) bond length. There are three inequivalent V sites. In the first V site, V(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 VN4 tetrahedra. The V(1)-N(1) bond length is 1.94 Å. The V(1)-N(5) bond length is 1.92 Å. There is one shorter (1.88 Å) and one longer (1.94 Å) V(1)-N(3) bond length. In the second V site, V(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 VN4 tetrahedra. The V(2)-N(1) bond length is 2.02 Å. The V(2)-N(2) bond length is 1.91 Å. There is one shorter (1.99 Å) and one longer (2.03 Å) V(2)-N(4) bond length. In the third V site, V(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 VN4 tetrahedra. The V(3)-N(1) bond length is 2.00 Å. The V(3)-N(2) bond length is 1.91 Å. The V(3)-N(4) bond length is 2.00 Å. The V(3)-N(5) bond length is 1.90 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(3), two equivalent Ba(2), one V(1), one V(2), and one V(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one V(2), and one V(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 V(1) atoms to form distorted edge-sharing NBa4V2 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 V(3), and two equivalent V(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 V(1), and one V(3) atom.