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Title: Materials Data on Ga2CuO4 by Materials Project

Abstract

CuGa2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.00 Å) and two longer (2.32 Å) Cu–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six equivalent CuO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.07 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. Inmore » the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cu2+ and two Ga3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-34783
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; Ga2CuO4; Cu-Ga-O
OSTI Identifier:
1206889
DOI:
10.17188/1206889

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ga2CuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206889.
Persson, Kristin, & Project, Materials. Materials Data on Ga2CuO4 by Materials Project. United States. doi:10.17188/1206889.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ga2CuO4 by Materials Project". United States. doi:10.17188/1206889. https://www.osti.gov/servlets/purl/1206889. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1206889,
title = {Materials Data on Ga2CuO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuGa2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.00 Å) and two longer (2.32 Å) Cu–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six equivalent CuO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.07 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cu2+ and two Ga3+ atoms.},
doi = {10.17188/1206889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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