Materials Data on TlFeCuSe2 by Materials Project

Abstract

FeCuTlSe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.41 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.41 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.44 Å. Se2- is bonded in a 4-coordinate geometry to two equivalent Fe2+, two equivalent Cu1+, and four equivalent Tl1+ atoms.