Materials Data on TlCu3S2 by Materials Project

Abstract

TlCu3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.34 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.32 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.34 Å) and two longer (2.35 Å) Cu–S bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.28–3.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ and four equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ and three equivalent Tl1+ atoms.