Materials Data on MgHg4Te5 by Materials Project

Abstract

MgHg4Te5 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight equivalent HgTe4 tetrahedra. All Mg–Te bond lengths are 2.83 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight HgTe4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) Hg–Te bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the second Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the third Te2- site, Te2- is bonded to two equivalent Mg2+ and two equivalent Hg2+ atoms to form corner-sharing TeMg2Hg2 tetrahedra.