Materials Data on Ti2CuS4 by Materials Project

Abstract

CuTi2S4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with eight equivalent TiS6 octahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.41 Å) and two longer (2.54 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent TiS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are four shorter (2.43 Å) and two longer (2.50 Å) Ti–S bond lengths. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent TiS6 octahedra, edges with two equivalent CuS6 octahedra, edges with four equivalent TiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.46 Å) and two longer (2.51 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ti+3.50+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing STi3Cu2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Cu1+ atom.