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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.
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°.