Materials Data on MnGa(CuSe2)2 by Materials Project

Abstract

MnGa(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 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 GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Mn–Se bond lengths are 2.47 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ 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 GaSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu+1.50+ site, Cu+1.50+ 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 GaSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Mn2+, two Cu+1.50+, and one Ga3+ atom to form corner-sharing SeMnGaCu2 tetrahedra.