Materials Data on TlIn2GaSe4 by Materials Project

Abstract

TlIn2GaSe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.44 Å) and four longer (3.55 Å) Tl–Se bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share edges with two equivalent GaSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In2+ site, In2+ is bonded in a 10-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, two In2+, and one Ga3+ atom.