Materials Data on MnCu2SnSe4 by Materials Project

Abstract

Cu2MnSnSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.63 Å. Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Sn4+ atom to form corner-sharing SeMnCu2Sn tetrahedra.