Materials Data on Hg2TeSe by Materials Project

Abstract

Hg2TeSe is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing HgTe3Se tetrahedra. All Hg–Te bond lengths are 2.84 Å. The Hg–Se bond length is 2.70 Å. In the second Hg2+ site, Hg2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing HgTeSe3 tetrahedra. The Hg–Te bond length is 2.88 Å. All Hg–Se bond lengths are 2.77 Å. Te2- is bonded to four Hg2+ atoms to form TeHg4 tetrahedra that share corners with six equivalent TeHg4 tetrahedra and corners with six equivalent SeHg4 tetrahedra. Se2- is bonded to four Hg2+ atoms to form SeHg4 tetrahedra that share corners with six equivalent TeHg4 tetrahedra and corners with six equivalent SeHg4 tetrahedra.