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Ba3N crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one Ba3N ribbon oriented in the (0, 0, 1) direction. Ba is bonded in an L-shaped geometry to two equivalent N atoms. Both Ba–N bond lengths are 2.75 Å. N is bonded to six equivalent Ba atoms to form face-sharing NBa6 octahedra.
Ba(N3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.07 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded to three equivalent Ba2+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NBa3N tetrahedra. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.
Ba2N is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ba2N sheets oriented in the (0, 0, 1) direction. Ba is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. N is bonded to six equivalent Ba atoms to form edge-sharing NBa6 octahedra.
Ba3N2 is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Ba3N framework. In the Ba3N framework, Ba2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ba–N bond lengths are 2.68 Å. N3- is bonded to six equivalent Ba2+ atoms to form corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.