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Title: Materials Data on Ba2YReO6 by Materials Project

Abstract

YBa2ReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.04 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Y–O bond lengths are 2.25 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Re–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+more » atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6430
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; Ba2YReO6; Ba-O-Re-Y
OSTI Identifier:
1280230
DOI:
10.17188/1280230

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2YReO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280230.
Persson, Kristin, & Project, Materials. Materials Data on Ba2YReO6 by Materials Project. United States. doi:10.17188/1280230.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2YReO6 by Materials Project". United States. doi:10.17188/1280230. https://www.osti.gov/servlets/purl/1280230. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280230,
title = {Materials Data on Ba2YReO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YBa2ReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.04 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Y–O bond lengths are 2.25 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Re–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Re5+ atom.},
doi = {10.17188/1280230},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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