Materials Data on Ti5InS8 by Materials Project

Abstract

InTi5S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–S bond distances ranging from 2.40–2.52 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–S bond distances ranging from 2.38–2.51 Å. In the third Ti3+ site, Ti3+ 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 2.44–2.47 Å. In the fourth Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–S bond distances ranging from 2.41–2.53 Å. In the fifth Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–S bond distances ranging from 2.40–2.54 Å. In1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (3.18 Å) and two longer (3.23 Å) In–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ti3+ atoms to form distorted edge-sharing STi5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Ti3+ atoms to form distorted edge-sharing STi5 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti3+ and two equivalent In1+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ti3+ and two equivalent In1+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti3+ atoms.