Materials Data on In4CuAg3Te8 by Materials Project

Abstract

Ag3CuIn4Te8 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 two equivalent CuTe4 tetrahedra, and corners with eight InTe4 tetrahedra. There are two shorter (2.79 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 2.78 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Cu–Te bond lengths are 2.65 Å. There are three 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 CuTe4 tetrahedra, corners with four InTe4 tetrahedra, and corners with six AgTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 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 2.84 Å. In the third In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent InTe4 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+, one Cu1+, and two In3+ atoms to form corner-sharing TeIn2CuAg tetrahedra. In the second Te2- site, Te2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra.