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Title: Materials Data on YbGaCuO4 by Materials Project

Abstract

YbCuGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.30 Å) and three longer (2.34 Å) Yb–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 1.78–2.05 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.79–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Yb3+ and one Cu2+ atom to form distorted OYb3Cu tetrahedramore » that share corners with nine OYb3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OYb3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Ga3+ atom to form distorted OYb3Ga tetrahedra that share corners with nine OYb3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OYb3Cu tetrahedra. In the third O2- site, O2- is bonded to one Cu2+ and three equivalent Ga3+ atoms to form OGa3Cu trigonal pyramids that share corners with four OYb3Cu tetrahedra, corners with six equivalent OGa3Cu trigonal pyramids, and edges with three equivalent OGaCu3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Cu2+ and one Ga3+ atom to form OGaCu3 trigonal pyramids that share corners with four OYb3Cu tetrahedra, corners with six equivalent OGaCu3 trigonal pyramids, and edges with three equivalent OGa3Cu trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1215588
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; YbGaCuO4; Cu-Ga-O-Yb
OSTI Identifier:
1686642
DOI:
https://doi.org/10.17188/1686642

Citation Formats

The Materials Project. Materials Data on YbGaCuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686642.
The Materials Project. Materials Data on YbGaCuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1686642
The Materials Project. 2020. "Materials Data on YbGaCuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1686642. https://www.osti.gov/servlets/purl/1686642. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1686642,
title = {Materials Data on YbGaCuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {YbCuGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.30 Å) and three longer (2.34 Å) Yb–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 1.78–2.05 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.79–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Yb3+ and one Cu2+ atom to form distorted OYb3Cu tetrahedra that share corners with nine OYb3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OYb3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Ga3+ atom to form distorted OYb3Ga tetrahedra that share corners with nine OYb3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OYb3Cu tetrahedra. In the third O2- site, O2- is bonded to one Cu2+ and three equivalent Ga3+ atoms to form OGa3Cu trigonal pyramids that share corners with four OYb3Cu tetrahedra, corners with six equivalent OGa3Cu trigonal pyramids, and edges with three equivalent OGaCu3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Cu2+ and one Ga3+ atom to form OGaCu3 trigonal pyramids that share corners with four OYb3Cu tetrahedra, corners with six equivalent OGaCu3 trigonal pyramids, and edges with three equivalent OGa3Cu trigonal pyramids.},
doi = {10.17188/1686642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}