Materials Data on TlAs5S8 by Materials Project

Abstract

TlAs5S8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.74 Å. There are five inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.31 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.39 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.31 Å. In the fifth As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.21–3.06 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent As3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+ and two As3+ atoms.