Materials Data on FeCu2SiSe4 by Materials Project

Abstract

Cu2FeSiSe4 is Stannite structured and crystallizes in the tetragonal I-42m 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 SiSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.45 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 SiSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Si–Se bond lengths are 2.35 Å. Se2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SeFeCu2Si tetrahedra.