NaBa3N crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to twelve equivalent Ba(1) atoms to form distorted NaBa12 cuboctahedra that share corners with six equivalent Na(1)Ba12 cuboctahedra, corners with six equivalent N(1)Ba6 octahedra, faces with eight equivalent Na(1)Ba12 cuboctahedra, and faces with six equivalent N(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 12°. Ba(1) is bonded in a distorted L-shaped geometry to four equivalent Na(1) and two equivalent N(1) atoms. N(1) is bonded to six equivalent Ba(1) atoms to form NBa6 octahedra that share corners with six equivalent Na(1)Ba12 cuboctahedra, faces with six equivalent Na(1)Ba12 cuboctahedra, and faces with two equivalent N(1)Ba6 octahedra.
NaBa3N crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to twelve equivalent Ba(1) atoms to form distorted NaBa12 cuboctahedra that share corners with six equivalent Na(1)Ba12 cuboctahedra, corners with six equivalent N(1)Ba6 octahedra, faces with eight equivalent Na(1)Ba12 cuboctahedra, and faces with six equivalent N(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (4.29 Å) and six longer (4.48 Å) Na(1)-Ba(1) bond lengths. Ba(1) is bonded in a distorted L-shaped geometry to four equivalent Na(1) and two equivalent N(1) atoms. Both Ba(1)-N(1) bond lengths are 2.75 Å. N(1) is bonded to six equivalent Ba(1) atoms to form NBa6 octahedra that share corners with six equivalent Na(1)Ba12 cuboctahedra, faces with six equivalent Na(1)Ba12 cuboctahedra, and faces with two equivalent N(1)Ba6 octahedra.