Materials Data on In3GaN4 by Materials Project

Abstract

In3GaN4 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four N3- atoms to form corner-sharing InN4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.17 Å) In–N bond lengths. In the second In3+ site, In3+ is bonded to four N3- atoms to form InN4 tetrahedra that share corners with three equivalent GaN4 tetrahedra and corners with nine InN4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.18 Å) In–N bond lengths. In the third In3+ site, In3+ is bonded to four N3- atoms to form InN4 tetrahedra that share corners with three equivalent GaN4 tetrahedra and corners with nine InN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.20 Å) In–N bond lengths. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six InN4 tetrahedra and corners with six equivalent GaN4 tetrahedra. There are one shorter (1.95 Å) and three longer (2.09 Å) Ga–N bond lengths. 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 In3+ atoms to form corner-sharing NIn4 tetrahedra. In the third N3- site, N3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing NInGa3 tetrahedra. In the fourth N3- site, N3- is bonded to four In3+ atoms to form corner-sharing NIn4 tetrahedra.