Materials Data on Ti(CuS)4 by Materials Project

Abstract

Cu4(TiS4) crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with six CuS4 tetrahedra. All Ti–S bond lengths are 2.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with twelve CuS4 tetrahedra, and an edgeedge with one TiS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.35 Å) Cu–S bond lengths. S2- is bonded to one Ti4+ and four Cu1+ atoms to form a mixture of distorted corner and edge-sharing STiCu4 trigonal bipyramids.