Materials Data on TlCuPSe3 by Materials Project

Abstract

CuTlPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu1+ is bonded in a trigonal planar geometry to one Tl1+ and three Se2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Se bond distances ranging from 2.34–2.38 Å. Tl1+ is bonded in a 9-coordinate geometry to one Cu1+ and eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.96 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cu1+, four equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cu1+, one Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Cu1+, three equivalent Tl1+, and one P4+ atom.