Materials Data on Zn(InTe2)2 by Materials Project

Abstract

ZnIn2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two In3+ atoms.