Materials Data on KTiS2 by Materials Project

Abstract

KTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.10 Å) and three longer (3.15 Å) K–S bond lengths. Ti3+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+ and three equivalent Ti3+ atoms to form distorted edge-sharing SK3Ti3 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Ti3+ atoms.