Materials Data on Ga11NO15 by Materials Project

Abstract

Ga11NO15 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Ga–O bond distances ranging from 1.84–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.11 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 54–62°. There are a spread of Ga–O bond distances ranging from 1.85–1.95 Å. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.03–2.08 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.12 Å. In the sixth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. The Ga–N bond length is 1.99 Å. There are a spread of Ga–O bond distances ranging from 1.94–2.18 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.04 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.11 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the tenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.05 Å. In the eleventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. The Ga–N bond length is 1.90 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. N3- is bonded to four Ga3+ atoms to form distorted NGa4 trigonal pyramids that share corners with three OGa4 trigonal pyramids. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share corners with two equivalent NGa4 trigonal pyramids and an edgeedge with one OGa4 trigonal pyramid. In the second O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid and an edgeedge with one OGa4 trigonal pyramid. 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 distorted trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.