Materials Data on ZnHg4Te5 by Materials Project

Abstract

Hg4ZnTe5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent ZnTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are one shorter (2.87 Å) and three longer (2.88 Å) Hg–Te bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.87 Å) Hg–Te bond lengths. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. All Hg–Te bond lengths are 2.86 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent ZnTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are three shorter (2.88 Å) and one longer (2.89 Å) Hg–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with six HgTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.80 Å) Zn–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four 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 four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the fourth Te2- site, Te2- is bonded to one Hg2+ and three equivalent Zn2+ atoms to form corner-sharing TeZn3Hg tetrahedra. In the fifth Te2- site, Te2- is bonded to three equivalent Hg2+ and one Zn2+ atom to form corner-sharing TeZnHg3 tetrahedra.