Materials Data on Ti(CrS2)2 by Materials Project

Ti(CrS2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent TiS6 octahedra, edges with four equivalent CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–S bond distances ranging from 2.38–2.57 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent TiS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the second Cr2+ site, Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent TiS6 octahedra, corners with six equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, a faceface with one TiS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cr2+ atoms. In the second S2- site, S2- is bonded to one Ti4+ and four Cr2+ atoms to form distorted edge-sharing STiCr4 trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cr2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cr2+ atoms.