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Title: Materials Data on Ga3NO3 by Materials Project

Abstract

Ga3NO3 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent N3- and four equivalent O2- atoms to form GaN2O4 octahedra that share corners with six equivalent GaNO3 tetrahedra and edges with six GaN2O4 octahedra. Both Ga–N bond lengths are 1.96 Å. All Ga–O bond lengths are 2.10 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaNO3 tetrahedra and edges with six equivalent GaN2O4 octahedra. All Ga–O bond lengths are 2.02 Å. In the third Ga3+ site, Ga3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. The Ga–N bond length is 1.92 Å. All Ga–O bond lengths are 1.93 Å. N3- is bonded to four Ga3+ atoms to form distorted corner-sharing NGa4 tetrahedra. O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-754781
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; Ga3NO3; Ga-N-O
OSTI Identifier:
1289551
DOI:
https://doi.org/10.17188/1289551

Citation Formats

The Materials Project. Materials Data on Ga3NO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289551.
The Materials Project. Materials Data on Ga3NO3 by Materials Project. United States. doi:https://doi.org/10.17188/1289551
The Materials Project. 2020. "Materials Data on Ga3NO3 by Materials Project". United States. doi:https://doi.org/10.17188/1289551. https://www.osti.gov/servlets/purl/1289551. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1289551,
title = {Materials Data on Ga3NO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga3NO3 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent N3- and four equivalent O2- atoms to form GaN2O4 octahedra that share corners with six equivalent GaNO3 tetrahedra and edges with six GaN2O4 octahedra. Both Ga–N bond lengths are 1.96 Å. All Ga–O bond lengths are 2.10 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaNO3 tetrahedra and edges with six equivalent GaN2O4 octahedra. All Ga–O bond lengths are 2.02 Å. In the third Ga3+ site, Ga3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. The Ga–N bond length is 1.92 Å. All Ga–O bond lengths are 1.93 Å. N3- is bonded to four Ga3+ atoms to form distorted corner-sharing NGa4 tetrahedra. O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.},
doi = {10.17188/1289551},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}