Materials Data on TaTl2AgS4 by Materials Project

Abstract

TaAgTl2S4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.31 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TaS4 tetrahedra and an edgeedge with one TaS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Ag–S bond lengths. 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 3.18–3.81 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+, one Ag1+, and three Tl1+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+, one Ag1+, and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+, one Ag1+, and four Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ta5+, one Ag1+, and four Tl1+ atoms.