Materials Data on Ti7S12 by Materials Project

Abstract

Ti7S12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.43+ sites. In the first Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.40–2.49 Å. In the second Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Ti–S bond distances ranging from 2.34–2.55 Å. In the third Ti+3.43+ site, Ti+3.43+ 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 6–7°. There are a spread of Ti–S bond distances ranging from 2.39–2.48 Å. In the fourth Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. In the fifth Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.54 Å. In the sixth Ti+3.43+ site, Ti+3.43+ 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 47–48°. There are a spread of Ti–S bond distances ranging from 2.35–2.52 Å. In the seventh Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–S bond distances ranging from 2.40–2.50 Å. In the eighth Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.43 Å) and two longer (2.48 Å) Ti–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+3.43+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms.