Materials Data on Ti5(CuS5)2 by Materials Project

Abstract

Ti5(CuS5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with seven equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–S bond distances ranging from 2.43–2.48 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, edges with six TiS6 octahedra, and faces with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra, an edgeedge with one CuS6 octahedra, and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cu–S bond distances ranging from 2.43–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.60+ and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom.