Materials Data on CsTlS2 by Materials Project
CsTlS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.67 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to four S2- atoms to form corner-sharing TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.57–2.59 Å. In the second Tl3+ site, Tl3+ is bonded to four S2- atoms to form corner-sharing TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.57–2.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Tl3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Tl3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Tl3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms.