Materials Data on TlBS3 by Materials Project
TlBS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two TlBS3 sheets oriented in the (0, 1, 0) direction. Tl3+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.21–3.45 Å. B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.96 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Tl3+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Tl3+ and two equivalent B3+ atoms.