Materials Data on TiSF by Materials Project

Abstract

TiSF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent TiS2F6 hexagonal bipyramids and edges with four equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.47–2.51 Å. In the second Ti3+ site, Ti3+ is bonded to two S2- and six F1- atoms to form distorted TiS2F6 hexagonal bipyramids that share corners with four equivalent TiS6 octahedra and edges with four equivalent TiS2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are one shorter (2.55 Å) and one longer (2.59 Å) Ti–S bond lengths. There are a spread of Ti–F bond distances ranging from 2.11–2.29 Å. In the third Ti3+ site, Ti3+ is bonded in a 7-coordinate geometry to four S2- and three F1- atoms. There are a spread of Ti–S bond distances ranging from 2.39–2.79 Å. There are two shorter (2.08 Å) and one longer (2.14 Å) Ti–F bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ti3+ and four F1- atoms. There are a spread of S–F bond distances ranging from 2.71–3.02 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Ti3+ and three F1- atoms. There are one shorter (3.02 Å) and two longer (3.04 Å) S–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Ti3+ and three S2- atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Ti3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ti3+ and three S2- atoms.