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Title: Materials Data on Ba2Y(CuO2)3 by Materials Project

Abstract

YBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (2.91 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.43 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.95 Å) and one longer (2.79 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-22215
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; Ba2Y(CuO2)3; Ba-Cu-O-Y
OSTI Identifier:
1197430
DOI:
10.17188/1197430

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2Y(CuO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197430.
Persson, Kristin, & Project, Materials. Materials Data on Ba2Y(CuO2)3 by Materials Project. United States. doi:10.17188/1197430.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2Y(CuO2)3 by Materials Project". United States. doi:10.17188/1197430. https://www.osti.gov/servlets/purl/1197430. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1197430,
title = {Materials Data on Ba2Y(CuO2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.84 Å) and four longer (2.91 Å) Ba–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.43 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.95 Å) and one longer (2.79 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.},
doi = {10.17188/1197430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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