Materials Data on Hg2TeS by Materials Project

Abstract

Hg2TeS is Clathrate-derived 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 S2- atom to form corner-sharing HgTe3S tetrahedra. All Hg–Te bond lengths are 2.83 Å. The Hg–S bond length is 2.58 Å. In the second Hg2+ site, Hg2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing HgTeS3 tetrahedra. The Hg–Te bond length is 2.87 Å. All Hg–S bond lengths are 2.70 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 SHg4 tetrahedra. S2- is bonded to four Hg2+ atoms to form SHg4 tetrahedra that share corners with six equivalent TeHg4 tetrahedra and corners with six equivalent SHg4 tetrahedra.