Materials Data on Ti9ZnS16 by Materials Project

Abstract

Ti9ZnS16 is beta indium sulfide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are nine inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–S bond distances ranging from 2.41–2.56 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.50 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one ZnS4 tetrahedra and edges with seven TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.49 Å. In the fourth Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent ZnS4 tetrahedra and edges with seven TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.37–2.52 Å. In the fifth Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent ZnS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.35–2.53 Å. In the sixth Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one ZnS4 tetrahedra and edges with seven TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.50 Å. In the seventh Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent TiS6 octahedra, a cornercorner with one ZnS4 tetrahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ti–S bond distances ranging from 2.41–2.50 Å. In the eighth Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent ZnS4 tetrahedra and edges with seven TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.50 Å. In the ninth Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent TiS6 octahedra, corners with two equivalent ZnS4 tetrahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–S bond distances ranging from 2.38–2.52 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.30 Å) and one longer (2.31 Å) Zn–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.33+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Zn2+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the thirteenth S2- site, S2- is bonded to three Ti+3.33+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing STi3Zn trigonal pyramids. In the fourteenth S2- site, S2- is bonded to three Ti+3.33+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing STi3Zn tetrahedra. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the sixteenth S2- site, S2- is bonded to three Ti+3.33+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing STi3Zn tetrahedra.