Materials Data on TlCu5Se3 by Materials Project

Abstract

TlCu5Se3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.61 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.63 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.45 Å) and two longer (2.56 Å) Cu–Se bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.34 Å) and four longer (3.44 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu1+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to seven Cu1+ and two equivalent Tl1+ atoms.