Materials Data on Ti(CrS2)2 by Materials Project

Ti(CrS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.45 Å) and four longer (2.50 Å) Ti–S bond lengths. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–S bond distances ranging from 2.37–2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing STi2Cr3 trigonal bipyramids.