Materials Data on Ga2AsP by Materials Project

Abstract

Ga2AsP is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one As3- and three equivalent P3- atoms to form corner-sharing GaAsP3 tetrahedra. The Ga–As bond length is 2.48 Å. All Ga–P bond lengths are 2.42 Å. In the second Ga3+ site, Ga3+ is bonded to three equivalent As3- and one P3- atom to form corner-sharing GaAs3P tetrahedra. All Ga–As bond lengths are 2.45 Å. The Ga–P bond length is 2.38 Å. As3- is bonded to four Ga3+ atoms to form AsGa4 tetrahedra that share corners with six equivalent AsGa4 tetrahedra and corners with six equivalent PGa4 tetrahedra. P3- is bonded to four Ga3+ atoms to form PGa4 tetrahedra that share corners with six equivalent AsGa4 tetrahedra and corners with six equivalent PGa4 tetrahedra.