Materials Data on Ti5CuS10 by Materials Project

Ti5CuS10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.46 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.43 Å) and two longer (2.44 Å) Ti–S bond lengths. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.40–2.48 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.47 Å) and two longer (2.49 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms.