NaBa4(BN2)3 crystallizes in the cubic Im-3m space group. Na(1) is bonded to six equivalent N(1) atoms to form NaN6 octahedra that share faces with eight equivalent Ba(1)N6 octahedra. Ba(1) is bonded to six equivalent N(1) atoms to form distorted BaN6 octahedra that share corners with six equivalent Ba(1)N6 octahedra, edges with six equivalent Ba(1)N6 octahedra, and faces with two equivalent Na(1)N6 octahedra. The corner-sharing octahedral tilt angles are 26°. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded in a distorted single-bond geometry to one Na(1), four equivalent Ba(1), and one B(1) atom.
NaBa4(BN2)3 crystallizes in the cubic Im-3m space group. Na(1) is bonded to six equivalent N(1) atoms to form NaN6 octahedra that share faces with eight equivalent Ba(1)N6 octahedra. All Na(1)-N(1) bond lengths are 2.64 Å. Ba(1) is bonded to six equivalent N(1) atoms to form distorted BaN6 octahedra that share corners with six equivalent Ba(1)N6 octahedra, edges with six equivalent Ba(1)N6 octahedra, and faces with two equivalent Na(1)N6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Ba(1)-N(1) bond lengths are 2.90 Å. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both B(1)-N(1) bond lengths are 1.36 Å. N(1) is bonded in a distorted single-bond geometry to one Na(1), four equivalent Ba(1), and one B(1) atom.