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Title: Materials Data on Ga2O3 by Materials Project

Abstract

Ga2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with seven equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.11 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven equivalent GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.86 Å) and one longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.

Publication Date:
Other Number(s):
mp-886
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ga2O3; Ga-O
OSTI Identifier:
1312771
DOI:
https://doi.org/10.17188/1312771

Citation Formats

The Materials Project. Materials Data on Ga2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312771.
The Materials Project. Materials Data on Ga2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1312771
The Materials Project. 2020. "Materials Data on Ga2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1312771. https://www.osti.gov/servlets/purl/1312771. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1312771,
title = {Materials Data on Ga2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with seven equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.11 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven equivalent GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.86 Å) and one longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.},
doi = {10.17188/1312771},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}