Materials Data on NaLuS2 by Materials Project
NaLuS2 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 LuS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–S bond lengths are 2.90 Å. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Lu–S bond lengths are 2.70 Å. S2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SNa3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.