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Title: Materials Data on In(GaO2)3 by Materials Project

Abstract

In(GaO2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with seven GaO6 octahedra and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are three shorter (2.02 Å) and one longer (2.05 Å) In–O bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ga–O bond distances ranging from 1.90–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with four equivalent InO4 tetrahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.11 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent InO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and edges with four GaO6 octahedra. Theremore » are a spread of Ga–O bond distances ranging from 1.87–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one In3+ and three Ga3+ atoms to form OInGa3 tetrahedra that share corners with two equivalent OInGa3 tetrahedra and edges with two equivalent OGa4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share corners with two equivalent OGa4 trigonal pyramids and edges with two equivalent OInGa3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one In3+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-1223865
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; In(GaO2)3; Ga-In-O
OSTI Identifier:
1686054
DOI:
https://doi.org/10.17188/1686054

Citation Formats

The Materials Project. Materials Data on In(GaO2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686054.
The Materials Project. Materials Data on In(GaO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1686054
The Materials Project. 2019. "Materials Data on In(GaO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1686054. https://www.osti.gov/servlets/purl/1686054. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1686054,
title = {Materials Data on In(GaO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {In(GaO2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with seven GaO6 octahedra and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are three shorter (2.02 Å) and one longer (2.05 Å) In–O bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ga–O bond distances ranging from 1.90–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with four equivalent InO4 tetrahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.11 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent InO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.87–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one In3+ and three Ga3+ atoms to form OInGa3 tetrahedra that share corners with two equivalent OInGa3 tetrahedra and edges with two equivalent OGa4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share corners with two equivalent OGa4 trigonal pyramids and edges with two equivalent OInGa3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one In3+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Ga3+ atom.},
doi = {10.17188/1686054},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}