Materials Data on NaGa5O8 by Materials Project

Abstract

NaGa5O8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are one shorter (2.06 Å) and three longer (2.14 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.41 Å) and one longer (2.46 Å) Na–O bond lengths. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.17 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (1.99 Å) and three longer (2.13 Å) Ga–O bond lengths. 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 56–61°. There is one shorter (1.86 Å) and three longer (1.96 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ga–O bond lengths are 1.83 Å. In the fifth Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ga–O bond lengths are 1.78 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent Ga3+ atoms to form corner-sharing ONaGa3 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing ONaGa3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three equivalent Ga3+ atoms to form corner-sharing ONaGa3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms.