Title: Materials Data on Ga23N5O27 by Materials Project

Abstract

Ga23N5O27 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three 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 48–61°. There are a spread of Ga–O bond distances ranging from 1.84–2.01 Å. In the second Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form distorted GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaO6 octahedra. The Ga–N bond length is 2.00 Å. There are a spread of Ga–O bond distances ranging from 1.90–2.34 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 52–62°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with four GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.06 Å. In the fifth Ga3+ site, Ga3+ is bonded tomore » two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.96 Å) and one longer (1.97 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.05–2.10 Å. In the sixth 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 1.90–2.14 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 GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.07 Å. In the eighth 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 56–63°. The Ga–N bond length is 1.89 Å. There are a spread of Ga–O bond distances ranging from 1.96–2.00 Å. In the ninth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.10 Å. In the tenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. Both Ga–N bond lengths are 1.97 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.14 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Ga–O bond distances ranging from 1.86–1.95 Å. In the twelfth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.07 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ga–O bond distances ranging from 1.91–1.94 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.95 Å) and one longer (1.96 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.08–2.12 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.95 Å. There are two shorter (2.05 Å) and three longer (2.06 Å) Ga–O bond lengths. In the sixteenth 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 GaNO5 octahedra. The Ga–N bond length is 1.93 Å. There are a spread of Ga–O bond distances ranging from 1.99–2.11 Å. In the seventeenth 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 52–61°. The Ga–N bond length is 1.88 Å. There is two shorter (1.92 Å) and one longer (1.93 Å) Ga–O bond length. In the eighteenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.08 Å. In the nineteenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaN2O4 octahedra. There is one shorter (1.96 Å) and one longer (1.97 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.07–2.11 Å. In the twentieth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. In the twenty-first Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. Both Ga–N bond lengths are 1.89 Å. There is one shorter (1.93 Å) and one longer (1.99 Å) Ga–O bond length. In the twenty-second 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 GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.03–2.07 Å. In the twenty-third 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 50–64°. The Ga–N bond length is 1.92 Å. There are a spread of Ga–O bond distances ranging from 1.85–1.98 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ga3+ atoms to form distorted NGa4 trigonal pyramids that share corners with two equivalent NGa4 tetrahedra and corners with two OGa4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ga3+ atoms to form distorted NGa4 tetrahedra that share corners with two equivalent NGa4 trigonal pyramids and corners with two OGa4 trigonal pyramids. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four 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 distorted trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four 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 to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 tetrahedra, a cornercorner with one NGa4 trigonal pyramid, a cornercorner with one OGa4 trigonal pyramid, and edges with two OGa4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 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. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the seventeenth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 tetrahedra, a cornercorner with one NGa4 trigonal pyramid, a cornercorner with one OGa4 trigonal pyramid, and edges with two OGa4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twentieth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ga3+ atoms to form distorted edge-sharing OGa4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-530844

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ga23N5O27; Ga-N-O

OSTI Identifier:

1263269

DOI:

https://doi.org/10.17188/1263269