Materials Data on TiCuSnS4 by Materials Project

TiCuSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.44 Å) and four longer (2.49 Å) Ti–S bond lengths. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent TiS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are two shorter (2.31 Å) and two longer (2.34 Å) Cu–S bond lengths. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent TiS6 octahedra. There are four shorter (2.62 Å) and two longer (2.63 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ti4+, one Cu2+, and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+, one Cu2+, and one Sn2+ atom.