Materials Data on Tl2Fe3Se4 by Materials Project

Abstract

Fe3Tl2Se4 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent Se2- atoms to form edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the third Fe2+ site, Fe2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.45–3.50 Å. Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four equivalent Tl1+ atoms.