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Title: Materials Data on Ba2Y by Materials Project

Abstract

YBa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to five Ba and four equivalent Y atoms. There are one shorter (4.13 Å) and four longer (4.36 Å) Ba–Ba bond lengths. All Ba–Y bond lengths are 3.98 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Y atoms. All Ba–Ba bond lengths are 4.51 Å. All Ba–Y bond lengths are 3.94 Å. In the third Ba site, Ba is bonded in a body-centered cubic geometry to eight Y atoms. There are four shorter (3.75 Å) and four longer (3.76 Å) Ba–Y bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine Ba atoms. All Ba–Ba bond lengths are 4.36 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms.

Publication Date:
Other Number(s):
mp-1228459
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; Ba-Y
OSTI Identifier:
1656040
DOI:
https://doi.org/10.17188/1656040

Citation Formats

The Materials Project. Materials Data on Ba2Y by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1656040.
The Materials Project. Materials Data on Ba2Y by Materials Project. United States. doi:https://doi.org/10.17188/1656040
The Materials Project. 2019. "Materials Data on Ba2Y by Materials Project". United States. doi:https://doi.org/10.17188/1656040. https://www.osti.gov/servlets/purl/1656040. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1656040,
title = {Materials Data on Ba2Y by Materials Project},
author = {The Materials Project},
abstractNote = {YBa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to five Ba and four equivalent Y atoms. There are one shorter (4.13 Å) and four longer (4.36 Å) Ba–Ba bond lengths. All Ba–Y bond lengths are 3.98 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Y atoms. All Ba–Ba bond lengths are 4.51 Å. All Ba–Y bond lengths are 3.94 Å. In the third Ba site, Ba is bonded in a body-centered cubic geometry to eight Y atoms. There are four shorter (3.75 Å) and four longer (3.76 Å) Ba–Y bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine Ba atoms. All Ba–Ba bond lengths are 4.36 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms.},
doi = {10.17188/1656040},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}