Materials Data on Mg4Te3Se by Materials Project

Abstract

Mg4Te3Se is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form corner-sharing MgTe2Se2 tetrahedra. Both Mg–Te bond lengths are 2.81 Å. Both Mg–Se bond lengths are 2.66 Å. In the second Mg2+ site, Mg2+ is bonded to four Te2- atoms to form corner-sharing MgTe4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.80 Å) Mg–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with four equivalent SeMg4 tetrahedra and corners with eight TeMg4 tetrahedra. In the second Te2- site, Te2- is bonded to four equivalent Mg2+ atoms to form corner-sharing TeMg4 tetrahedra. Se2- is bonded to four equivalent Mg2+ atoms to form SeMg4 tetrahedra that share corners with four equivalent SeMg4 tetrahedra and corners with eight equivalent TeMg4 tetrahedra.