Materials Data on Tl2SnHgSe4 by Materials Project

Abstract

Tl2HgSnSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Se2- atoms to form distorted HgSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Hg–Se bond lengths are 2.77 Å. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.47 Å) and four longer (3.61 Å) Tl–Se bond lengths. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share edges with two equivalent HgSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. Se2- is bonded in a 2-coordinate geometry to one Hg2+, four equivalent Tl1+, and one Sn4+ atom.