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Title: Materials Data on Y(CuO2)2 by Materials Project

Abstract

(CuO2)(Y)(CuO2) is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. All Y–O bond lengths are 2.15 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYCu3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYCu3 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mvc-4130
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Y(CuO2)2; Cu-O-Y
OSTI Identifier:
1320863
DOI:
https://doi.org/10.17188/1320863

Citation Formats

The Materials Project. Materials Data on Y(CuO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320863.
The Materials Project. Materials Data on Y(CuO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1320863
The Materials Project. 2020. "Materials Data on Y(CuO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1320863. https://www.osti.gov/servlets/purl/1320863. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1320863,
title = {Materials Data on Y(CuO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(CuO2)(Y)(CuO2) is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. All Y–O bond lengths are 2.15 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYCu3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYCu3 tetrahedra.},
doi = {10.17188/1320863},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}