Materials Data on ZnGaPSe by Materials Project
ZnGaPSe is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to one P3- and three equivalent Se2- atoms to form ZnPSe3 tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. The Zn–P bond length is 2.36 Å. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to three equivalent P3- and one Se2- atom to form GaP3Se tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. All Ga–P bond lengths are 2.39 Å. The Ga–Se bond length is 2.51 Å. P3- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form PZnGa3 tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra. Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SeZn3Ga tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra.