Materials Data on Tl2S3 by Materials Project

TlTl3S4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two thallium molecules; and one Tl3S4 sheet oriented in the (0, 0, 1) direction. In the Tl3S4 sheet, there are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a linear geometry to two S2- atoms. Both Tl–S bond lengths are 2.95 Å. In the second Tl3+ site, Tl3+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.09 Å. In the third Tl3+ site, Tl3+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.09 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Tl3+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Tl3+ and one S2- atom. The S–S bond length is 2.04 Å.