Materials Data on AlTlS2 by Materials Project

Abstract

TlAlS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.78 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.29 Å) Al–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Al3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Al3+ atoms.