Materials Data on CrGa7P8 by Materials Project

Abstract

CrGa7P8 is Chalcopyrite-like structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent P3- atoms to form CrP4 tetrahedra that share corners with twelve GaP4 tetrahedra. All Cr–P bond lengths are 2.35 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent P3- atoms to form GaP4 tetrahedra that share corners with four equivalent CrP4 tetrahedra and corners with eight equivalent GaP4 tetrahedra. All Ga–P bond lengths are 2.39 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent P3- atoms to form corner-sharing GaP4 tetrahedra. All Ga–P bond lengths are 2.38 Å. In the third Ga3+ site, Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with two equivalent CrP4 tetrahedra and corners with ten GaP4 tetrahedra. All Ga–P bond lengths are 2.38 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to one Cr3+ and three Ga3+ atoms to form corner-sharing PCrGa3 tetrahedra. In the second P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra.