Materials Data on InGa3N4 by Materials Project

Abstract

InGa3N4 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. In3+ is bonded to four N3- atoms to form InN4 tetrahedra that share corners with six equivalent InN4 tetrahedra and corners with six GaN4 tetrahedra. There are three shorter (2.10 Å) and one longer (2.20 Å) In–N bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three equivalent InN4 tetrahedra and corners with nine GaN4 tetrahedra. There is one shorter (1.94 Å) and three longer (2.01 Å) Ga–N bond length. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three equivalent InN4 tetrahedra and corners with nine GaN4 tetrahedra. There is one shorter (1.97 Å) and three longer (2.01 Å) Ga–N bond length. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form corner-sharing GaN4 tetrahedra. There is one shorter (1.97 Å) and three longer (2.01 Å) Ga–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing NIn3Ga tetrahedra. In the second N3- site, N3- is bonded to four Ga3+ atoms to form corner-sharing NGa4 tetrahedra. In the third N3- site, N3- is bonded to four Ga3+ atoms to form corner-sharing NGa4 tetrahedra. In the fourth N3- site, N3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing NInGa3 tetrahedra.