Materials Data on Ti2CuS4 by Materials Project

Abstract

CuTi2S4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–S bond distances ranging from 2.41–2.61 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent TiS6 octahedra, corners with four equivalent CuS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cu–S bond distances ranging from 2.42–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ti+3.50+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti+3.50+ and one Cu1+ atom.