NaNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent S(1) atoms to form distorted NaS6 octahedra that share corners with twelve equivalent Nb(1)S6 pentagonal pyramids, edges with six equivalent Na(1)S6 octahedra, and faces with two equivalent Nb(1)S6 pentagonal pyramids. Nb(1) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent Na(1)S6 octahedra, edges with six equivalent Nb(1)S6 pentagonal pyramids, and faces with two equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles are 44°. S(1) is bonded to three equivalent Na(1) and three equivalent Nb(1) atoms to form a mixture of distorted corner, face, and edge-sharing SNa3Nb3 pentagonal pyramids.
NaNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent S(1) atoms to form distorted NaS6 octahedra that share corners with twelve equivalent Nb(1)S6 pentagonal pyramids, edges with six equivalent Na(1)S6 octahedra, and faces with two equivalent Nb(1)S6 pentagonal pyramids. All Na(1)-S(1) bond lengths are 2.80 Å. Nb(1) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent Na(1)S6 octahedra, edges with six equivalent Nb(1)S6 pentagonal pyramids, and faces with two equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb(1)-S(1) bond lengths are 2.52 Å. S(1) is bonded to three equivalent Na(1) and three equivalent Nb(1) atoms to form a mixture of distorted corner, face, and edge-sharing SNa3Nb3 pentagonal pyramids.