Materials Data on InFe(CuSe2)2 by Materials Project

Abstract

FeIn(CuSe2)2 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight 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 FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded to one Fe3+, two equivalent Cu1+, and one In3+ atom to form corner-sharing SeInFeCu2 tetrahedra.