Materials Data on In2Hg5Te8 by Materials Project

Abstract

Hg5In2Te8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent HgTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with six HgTe4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.96 Å) Hg–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with ten HgTe4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.89 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one In3+ atom. In the second Te2- site, Te2- is bonded to three Hg2+ and one In3+ atom to form corner-sharing TeInHg3 tetrahedra.