Materials Data on TiVCuS4 by Materials Project

TiVCuS4 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 VS6 octahedra. All Ti–S bond lengths are 2.44 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent TiS6 octahedra. There are four shorter (2.42 Å) and two longer (2.43 Å) V–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent TiS6 octahedra and corners with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+, one V3+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two equivalent V3+, and one Cu1+ atom.