Ba3Ti3N5 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 5-coordinate geometry to one N(1), one N(3), one N(4), and two 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 Ti sites. In the first Ti site, Ti(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 TiN4 tetrahedra. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing TiN4 tetrahedra. In the third Ti site, Ti(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 TiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Ti(1), one Ti(2), and one Ti(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(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 Ti(1) atoms to form distorted edge-sharing NBa4Ti2 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 Ti(3), and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ti(1), and one Ti(3) atom.
Ba3Ti3N5 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 2.78 Å. The Ba(1)-N(4) bond length is 3.06 Å. The Ba(1)-N(5) bond length is 3.10 Å. There is one shorter (2.77 Å) and one longer (3.11 Å) Ba(1)-N(2) bond length. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. The Ba(2)-N(1) bond length is 3.05 Å. The Ba(2)-N(3) bond length is 2.98 Å. The Ba(2)-N(4) bond length is 2.93 Å. There is one shorter (2.91 Å) and one longer (2.94 Å) Ba(2)-N(5) bond length. 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 2.80 Å. The Ba(3)-N(4) bond length is 3.03 Å. There is one shorter (2.79 Å) and one longer (2.88 Å) Ba(3)-N(3) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(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 TiN4 tetrahedra. The Ti(1)-N(1) bond length is 2.00 Å. The Ti(1)-N(5) bond length is 1.98 Å. There is one shorter (1.95 Å) and one longer (1.98 Å) Ti(1)-N(3) bond length. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing TiN4 tetrahedra. The Ti(2)-N(1) bond length is 2.03 Å. The Ti(2)-N(2) bond length is 1.94 Å. There is one shorter (2.03 Å) and one longer (2.08 Å) Ti(2)-N(4) bond length. In the third Ti site, Ti(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 TiN4 tetrahedra. The Ti(3)-N(1) bond length is 2.05 Å. The Ti(3)-N(2) bond length is 1.96 Å. The Ti(3)-N(4) bond length is 2.06 Å. The Ti(3)-N(5) bond length is 1.95 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Ti(1), one Ti(2), and one Ti(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(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 Ti(1) atoms to form distorted edge-sharing NBa4Ti2 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 Ti(3), and two equivalent Ti(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ti(1), and one Ti(3) atom.