Materials Data on Ti13S24 by Materials Project

Abstract

Ti13S24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.69+ sites. In the first Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.37–2.55 Å. In the second Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.38–2.52 Å. In the third Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and face-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.51 Å. In the fourth Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of corner and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.46 Å) and four longer (2.47 Å) Ti–S bond lengths. In the fifth Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.39–2.53 Å. In the sixth Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.42–2.46 Å. In the seventh Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.42–2.46 Å. In the eighth Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.40–2.51 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms.