Materials Data on NaTiS2 by Materials Project

Abstract

NaTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 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 TiS6 octahedra, edges with six equivalent NaS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Na–S bond lengths are 2.85 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent NaS6 octahedra, edges with six equivalent TiS6 octahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.50 Å. S2- is bonded to three equivalent Na1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SNa3Ti3 pentagonal pyramids.