Materials Data on NaNbS2 by Materials Project

Abstract

NaNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids, edges with six equivalent NaS6 octahedra, and faces with two equivalent NbS6 pentagonal pyramids. All Na–S bond lengths are 2.82 Å. Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.52 Å. S2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids.