Materials Data on TlCu3Se2 by Materials Project
TlCu3Se2 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 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.76 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Cu–Se bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.60 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu1+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to six Cu1+ and three equivalent Tl1+ atoms.