Ba3Nb3N5 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 2-coordinate geometry to one N(2), one N(3), one N(5), and two equivalent N(1) 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 Nb sites. In the first Nb site, Nb(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 NbN4 trigonal pyramids. In the second Nb site, Nb(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 NbN4 tetrahedra. In the third Nb site, Nb(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing NbN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(2), one Nb(1), one Nb(2), and one Nb(3) 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 Nb(2), and one Nb(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 Nb(1) atoms. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Nb(3), and two equivalent Nb(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Nb(1), and one Nb(3) atom.
Ba3Nb3N5 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 2.90 Å. The Ba(1)-N(4) bond length is 2.87 Å. The Ba(1)-N(5) bond length is 3.00 Å. There is one shorter (2.85 Å) and one longer (2.87 Å) Ba(1)-N(2) bond length. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one N(2), one N(3), one N(5), and two equivalent N(1) atoms. The Ba(2)-N(2) bond length is 3.13 Å. The Ba(2)-N(3) bond length is 3.03 Å. The Ba(2)-N(5) bond length is 2.81 Å. There is one shorter (2.79 Å) and one longer (3.27 Å) Ba(2)-N(1) 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 2.66 Å. The Ba(3)-N(2) bond length is 2.77 Å. The Ba(3)-N(4) bond length is 3.00 Å. There is one shorter (2.84 Å) and one longer (2.99 Å) Ba(3)-N(3) bond length. There are three inequivalent Nb sites. In the first Nb site, Nb(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 NbN4 trigonal pyramids. The Nb(1)-N(1) bond length is 2.13 Å. The Nb(1)-N(5) bond length is 2.04 Å. There is one shorter (2.05 Å) and one longer (2.08 Å) Nb(1)-N(3) bond length. In the second Nb site, Nb(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 NbN4 tetrahedra. The Nb(2)-N(1) bond length is 2.16 Å. The Nb(2)-N(2) bond length is 2.07 Å. There is one shorter (2.06 Å) and one longer (2.23 Å) Nb(2)-N(4) bond length. In the third Nb site, Nb(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing NbN4 tetrahedra. The Nb(3)-N(1) bond length is 2.04 Å. The Nb(3)-N(2) bond length is 2.07 Å. The Nb(3)-N(4) bond length is 2.08 Å. The Nb(3)-N(5) bond length is 2.05 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(2), one Nb(1), one Nb(2), and one Nb(3) 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 Nb(2), and one Nb(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 Nb(1) atoms. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Nb(3), and two equivalent Nb(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Nb(1), and one Nb(3) atom.