Materials Data on Mg2TeS by Materials Project

Abstract

Mg2TeS is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing MgTeS3 tetrahedra. The Mg–Te bond length is 2.81 Å. All Mg–S bond lengths are 2.58 Å. In the second Mg2+ site, Mg2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing MgTe3S tetrahedra. All Mg–Te bond lengths are 2.74 Å. The Mg–S bond length is 2.47 Å. Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with six equivalent TeMg4 tetrahedra and corners with six equivalent SMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with six equivalent TeMg4 tetrahedra and corners with six equivalent SMg4 tetrahedra.