Ba3Cr3N5 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 6-coordinate geometry to one N(1), 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 6-coordinate geometry to one N(1), 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 Cr sites. In the first Cr site, Cr(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 CrN4 tetrahedra. In the second Cr site, Cr(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 CrN4 tetrahedra. In the third Cr site, Cr(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 CrN4 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 Cr(1), one Cr(2), and one Cr(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 Cr(2), and one Cr(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 Cr(1) atoms to form distorted edge-sharing NBa4Cr2 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 Cr(3), and two equivalent Cr(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 Cr(1), and one Cr(3) atom.
Ba3Cr3N5 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 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. The Ba(1)-N(1) bond length is 3.06 Å. The Ba(1)-N(3) bond length is 2.80 Å. The Ba(1)-N(4) bond length is 2.80 Å. The Ba(1)-N(5) bond length is 3.16 Å. There is one shorter (2.75 Å) and one longer (2.93 Å) Ba(1)-N(2) bond length. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), and three equivalent N(5) atoms. The Ba(2)-N(1) bond length is 2.80 Å. The Ba(2)-N(3) bond length is 2.83 Å. The Ba(2)-N(4) bond length is 2.88 Å. There are a spread of Ba(2)-N(5) bond distances ranging from 2.83-3.00 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 2.85 Å. The Ba(3)-N(2) bond length is 2.69 Å. The Ba(3)-N(4) bond length is 2.81 Å. There is one shorter (2.69 Å) and one longer (2.74 Å) Ba(3)-N(3) bond length. There are three inequivalent Cr sites. In the first Cr site, Cr(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 CrN4 tetrahedra. The Cr(1)-N(1) bond length is 1.93 Å. The Cr(1)-N(5) bond length is 1.90 Å. There is one shorter (1.85 Å) and one longer (1.88 Å) Cr(1)-N(3) bond length. In the second Cr site, Cr(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 CrN4 tetrahedra. The Cr(2)-N(1) bond length is 1.94 Å. The Cr(2)-N(2) bond length is 1.84 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) Cr(2)-N(4) bond length. In the third Cr site, Cr(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 CrN4 tetrahedra. The Cr(3)-N(1) bond length is 2.06 Å. The Cr(3)-N(2) bond length is 1.87 Å. The Cr(3)-N(4) bond length is 2.00 Å. The Cr(3)-N(5) bond length is 1.83 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 Cr(1), one Cr(2), and one Cr(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 Cr(2), and one Cr(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 Cr(1) atoms to form distorted edge-sharing NBa4Cr2 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 Cr(3), and two equivalent Cr(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 Cr(1), and one Cr(3) atom.