Materials Data on Mg3MnTe4 by Materials Project

Abstract

Mg3MnTe4 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 four Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight MgTe4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.83 Å) Mg–Te bond lengths. In the second Mg2+ site, Mg2+ is bonded to four equivalent Te2- atoms to form corner-sharing MgTe4 tetrahedra. All Mg–Te bond lengths are 2.80 Å. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent MgTe4 tetrahedra. All Mn–Te bond lengths are 2.77 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mg2+ atoms to form corner-sharing TeMg4 tetrahedra. In the second Te2- site, Te2- is bonded to two equivalent Mg2+ and two equivalent Mn2+ atoms to form corner-sharing TeMg2Mn2 tetrahedra.