Materials Data on Ti8Cu3S16 by Materials Project
Ti8Cu3S16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ 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 47–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.43 Å) and four longer (2.44 Å) Ti–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, 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 equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Cu–S bond distances ranging from 2.43–2.51 Å. In the second Cu1+ site, 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°. All Cu–S bond lengths are 2.46 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+3.62+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.62+ and two equivalent Cu1+ atoms.