Materials Data on Tl3Ag3(SbS3)2 by Materials Project
Tl3Ag3Sb2S6 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 in a 4-coordinate geometry to two Tl1+ and three S2- atoms. There are one shorter (3.01 Å) and one longer (3.56 Å) Ag–Tl bond lengths. There are a spread of Ag–S bond distances ranging from 2.48–2.61 Å. In the second Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form a mixture of distorted corner and edge-sharing AgTlS4 trigonal pyramids. The Ag–Tl bond length is 3.51 Å. There are a spread of Ag–S bond distances ranging from 2.59–2.77 Å. In the third Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form a mixture of distorted corner and edge-sharing AgTlS4 tetrahedra. The Ag–Tl bond length is 3.41 Å. There are a spread of Ag–S bond distances ranging from 2.57–2.81 Å. There are three inequivalent Tl1+ sites. In the first 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 3.31–3.74 Å. In the second 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 3.03–3.21 Å. In the third 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 3.15–3.56 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.50 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Sb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, three Tl1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ag1+, three Tl1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Ag1+, four Tl1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+, one Tl1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ag1+, three Tl1+, and one Sb3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Ag1+, four Tl1+, and one Sb3+ atom.