Materials Data on Ti6AgS12 by Materials Project

Abstract

Ti6AgS12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 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 2.41–2.45 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with six TiS6 octahedra and a faceface with one AgS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.48 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.45 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 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 2.41–2.45 Å. In the fifth Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with six TiS6 octahedra and a faceface with one AgS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.48 Å. In the sixth Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.45 Å. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with twelve TiS6 octahedra and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are one shorter (2.68 Å) and five longer (2.69 Å) Ag–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms.