Materials Data on MnGa2(CuSe2)3 by Materials Project

Abstract

MnGa2(CuSe2)3 is Stannite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Mn2+ is bonded to four 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+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with five equivalent GaSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with six equivalent GaSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.43 Å) Cu–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.45–2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.33+ and two equivalent Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra. In the second Se2- site, Se2- is bonded to one Mn2+, two Cu+1.33+, and one Ga3+ atom to form corner-sharing SeMnGaCu2 tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+, two equivalent Cu+1.33+, and one Ga3+ atom to form corner-sharing SeMnGaCu2 tetrahedra.