Materials Data on TlIn2GaTe4 by Materials Project

Abstract

TlIn2GaTe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.58 Å) and four longer (3.71 Å) Tl–Te bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share edges with two equivalent GaTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. In the second In2+ site, In2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.58 Å) and four longer (3.71 Å) In–Te bond lengths. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share edges with two equivalent InTe4 tetrahedra. All Ga–Te bond lengths are 2.69 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, three In2+, and one Ga3+ atom.