Materials Data on TlCu4S3 by Materials Project

Abstract

TlCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.45 Å) Cu–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.25+ and four equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.