Materials Data on Tl3Ag3(AsS3)2 by Materials Project

Abstract

Tl3Ag3As2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form distorted AgTlS4 tetrahedra that share a cornercorner with one STl4AgAs octahedra, a cornercorner with one AgTlS4 trigonal pyramid, an edgeedge with one AgTlS4 tetrahedra, and an edgeedge with one AgTlS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°. The Ag–Tl bond length is 3.34 Å. There are a spread of Ag–S bond distances ranging from 2.57–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Tl1+ and three S2- atoms. There are one shorter (2.98 Å) and one longer (3.56 Å) Ag–Tl bond lengths. There are a spread of Ag–S bond distances ranging from 2.49–2.59 Å. In the third Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form distorted AgTlS4 trigonal pyramids that share a cornercorner with one STl4AgAs octahedra, a cornercorner with one AgTlS4 tetrahedra, an edgeedge with one AgTlS4 tetrahedra, and an edgeedge with one AgTlS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 74°. The Ag–Tl bond length is 3.44 Å. There are a spread of Ag–S bond distances ranging from 2.58–2.80 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.13–3.57 Å. In the second Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to three Ag1+ and eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.29–3.59 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Ag1+ and four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.18 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, four Tl1+, and one As3+ atom to form distorted STl4AgAs octahedra that share a cornercorner with one AgTlS4 tetrahedra, a cornercorner with one AgTlS4 trigonal pyramid, and an edgeedge with one STl4AgAs octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ag1+, three Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, three Tl1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+, one Tl1+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+, three Tl1+, and one As3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Ag1+, four Tl1+, and one As3+ atom.