Materials Data on NaTiS2 by Materials Project

Abstract

NaTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form distorted NaS6 pentagonal pyramids that share corners with nine equivalent TiS6 octahedra, edges with three equivalent TiS6 octahedra, edges with six equivalent NaS6 pentagonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are three shorter (2.82 Å) and three longer (2.89 Å) Na–S bond lengths. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with nine equivalent NaS6 pentagonal pyramids, edges with six equivalent TiS6 octahedra, edges with three equivalent NaS6 pentagonal pyramids, and a faceface with one NaS6 pentagonal pyramid. All Ti–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Ti3+ atoms to form edge-sharing SNa3Ti3 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Ti3+ atoms.