LiBa3N crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ba(1) atoms. Ba(1) is bonded in a distorted L-shaped geometry to two equivalent Li(1) and two equivalent N(1) atoms. N(1) is bonded to six equivalent Ba(1) atoms to form face-sharing NBa6 octahedra.
LiBa3N crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ba(1) atoms. All Li(1)-Ba(1) bond lengths are 4.15 Å. Ba(1) is bonded in a distorted L-shaped geometry to two equivalent Li(1) and two equivalent N(1) atoms. Both Ba(1)-N(1) bond lengths are 2.74 Å. N(1) is bonded to six equivalent Ba(1) atoms to form face-sharing NBa6 octahedra.