Materials Data on TiCrS2 by Materials Project

Abstract

TiCrS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent TiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.49 Å. Cr2+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cr–S bond lengths are 2.46 Å. S2- is bonded to three equivalent Ti2+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing STi3Cr3 pentagonal pyramids.