Materials Data on NaYbS2 by Materials Project
NaYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–S bond lengths are 2.93 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Yb–S bond lengths are 2.79 Å. S2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing SNa3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.