Materials Data on ZnGaPS by Materials Project

Abstract

ZnGaPS 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 S2- atoms to form ZnPS3 tetrahedra that share corners with six equivalent ZnPS3 tetrahedra and corners with six equivalent GaP3S tetrahedra. The Zn–P bond length is 2.37 Å. All Zn–S bond lengths are 2.39 Å. Ga3+ is bonded to three equivalent P3- and one S2- atom to form GaP3S tetrahedra that share corners with six equivalent ZnPS3 tetrahedra and corners with six equivalent GaP3S tetrahedra. All Ga–P bond lengths are 2.36 Å. The Ga–S bond length is 2.37 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 SZn3Ga tetrahedra. S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SZn3Ga tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SZn3Ga tetrahedra.