Materials Data on Na2Ga11O17 by Materials Project

Na2Ga11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.07 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.29 Å) and two longer (2.39 Å) Na–O bond lengths. There are six inequivalent Ga+2.91+ sites. In the first Ga+2.91+ site, Ga+2.91+ 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 1.93–2.10 Å. In the second Ga+2.91+ site, Ga+2.91+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ga–O bond distances ranging from 1.93–1.95 Å. In the third Ga+2.91+ site, Ga+2.91+ 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 octahedra tilt angles range from 56–60°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. In the fourth Ga+2.91+ site, Ga+2.91+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra and edges with six GaO6 octahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Ga–O bond lengths. In the fifth Ga+2.91+ site, Ga+2.91+ 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 1.95–2.13 Å. In the sixth Ga+2.91+ site, Ga+2.91+ 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 1.94–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ga+2.91+ atoms to form distorted ONaGa3 tetrahedra that share corners with three ONaGa3 tetrahedra and an edgeedge with one ONa2Ga2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and three Ga+2.91+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ga+2.91+ atoms. In the eighth O2- site, O2- is bonded to two Na1+ and two equivalent Ga+2.91+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ga2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Na1+ and three Ga+2.91+ atoms to form distorted ONaGa3 tetrahedra that share corners with three ONaGa3 tetrahedra and a cornercorner with one ONa2Ga2 trigonal pyramid.