Materials Data on In3Ag3(HgTe4)2 by Materials Project

Abstract

Ag3In3(HgTe4)2 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with four HgTe4 tetrahedra, and corners with six InTe4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.83 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Ag–Te bond lengths are 2.82 Å. 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 AgTe4 tetrahedra, corners with four equivalent HgTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. In the second Hg2+ site, Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent HgTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Hg–Te bond lengths are 2.87 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra, corners with four HgTe4 tetrahedra, and corners with six AgTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.87 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight AgTe4 tetrahedra. All In–Te bond lengths are 2.88 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+, two Hg2+, and one In3+ atom to form corner-sharing TeInAgHg2 tetrahedra. In the second Te2- site, Te2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra.