Materials Data on TlS by Materials Project

Abstract

TlS crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.59 Å. In the second Tl1+ site, Tl1+ is bonded to four S1- atoms to form TlS4 tetrahedra that share corners with three equivalent TlS7 pentagonal bipyramids, corners with four TlS4 tetrahedra, and edges with two equivalent TlS7 pentagonal bipyramids. There are a spread of Tl–S bond distances ranging from 2.56–2.63 Å. In the third Tl1+ site, Tl1+ is bonded to seven S1- atoms to form distorted TlS7 pentagonal bipyramids that share corners with six equivalent TlS7 pentagonal bipyramids, corners with four TlS4 tetrahedra, and edges with five TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 3.27–3.60 Å. In the fourth Tl1+ site, Tl1+ is bonded to four S1- atoms to form TlS4 tetrahedra that share a cornercorner with one TlS7 pentagonal bipyramid, corners with four TlS4 tetrahedra, and edges with three equivalent TlS7 pentagonal bipyramids. There are a spread of Tl–S bond distances ranging from 2.54–2.61 Å. There are five inequivalent S1- sites. In the first S1- site, S1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second S1- site, S1- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the third S1- site, S1- is bonded in a 2-coordinate geometry to six Tl1+ atoms. In the fourth S1- site, S1- is bonded in a distorted water-like geometry to six Tl1+ atoms. In the fifth S1- site, S1- is bonded in a 5-coordinate geometry to five Tl1+ atoms.