Materials Data on Tl2Cu2SnS4 by Materials Project
Cu2Tl2SnS4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.52 Å) Cu–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.54 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.44 Å. S2- is bonded in a 7-coordinate geometry to two equivalent Cu1+, four equivalent Tl1+, and one Sn4+ atom.