Materials Data on Tl2Cu2SnTe4 by Materials Project

Abstract

Cu2Tl2SnTe4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra, corners with two equivalent SnTe4 tetrahedra, an edgeedge with one CuTe4 tetrahedra, and an edgeedge with one SnTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.61–2.70 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight Te2- atoms. Both Tl–Tl bond lengths are 3.60 Å. There are a spread of Tl–Te bond distances ranging from 3.59–3.67 Å. Sn4+ is bonded to four Te2- atoms to form SnTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent CuTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.84 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, four equivalent Tl1+, and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cu1+, four equivalent Tl1+, and one Sn4+ atom.