Materials Data on K2TiS3 by Materials Project

Abstract

K2TiS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.65 Å. Ti4+ is bonded to five S2- atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.22–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ti4+ atom. In the second S2- site, S2- is bonded to four equivalent K1+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SK4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 31–48°.