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Title: Materials Data on GaCuO2 by Materials Project

Abstract

CuGaO2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.29 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing OGa2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form distorted corner-sharing OGa2Cu2 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1105229
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; GaCuO2; Cu-Ga-O
OSTI Identifier:
1677141
DOI:
10.17188/1677141

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on GaCuO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677141.
Persson, Kristin, & Project, Materials. Materials Data on GaCuO2 by Materials Project. United States. doi:10.17188/1677141.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on GaCuO2 by Materials Project". United States. doi:10.17188/1677141. https://www.osti.gov/servlets/purl/1677141. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1677141,
title = {Materials Data on GaCuO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuGaO2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.29 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing OGa2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form distorted corner-sharing OGa2Cu2 tetrahedra.},
doi = {10.17188/1677141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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