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LiBa3N crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted hexagonal planar geometry to six equivalent Ba atoms. All Li–Ba bond lengths are 4.15 Å. Ba is bonded in a distorted L-shaped geometry to two equivalent Li and two equivalent N atoms. Both Ba–N bond lengths are 2.74 Å. N is bonded to six equivalent Ba atoms to form face-sharing NBa6 octahedra.
LiBa2N crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two LiBa2N sheets oriented in the (0, 0, 1) direction. Li is bonded in a single-bond geometry to one N atom. The Li–N bond length is 2.02 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent N atoms. There are one shorter (2.78 Å) and two longer (2.84 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in an L-shaped geometry to two equivalent N atoms. Both Ba–N bond lengths are 2.72 Å. N is bonded to one Li and five Ba atoms to form distorted edge-sharing NBa5Li octahedra.