Materials Data on Ga11NO17 by Materials Project

Abstract

(Ga11O17)2N2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four ammonia molecules and one Ga11O17 framework. In the Ga11O17 framework, there are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.16 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.15 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.90 Å) and one longer (1.91 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.79 Å) and three longer (1.87 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra and edges with six GaO6 octahedra. All Ga–O bond lengths are 2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.