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Title: Materials Data on Ba2PrRuO6 by Materials Project

Abstract

Ba2PrRuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.31 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. All Pr–O bond lengths are 2.34 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. All Ru–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the third O2- site,more » O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom.« less

Authors:
Contributors:
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Publication Date:
Other Number(s):
mp-984806
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; Ba2PrRuO6; Ba-O-Pr-Ru
OSTI Identifier:
1316634
DOI:
10.17188/1316634

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2PrRuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316634.
Persson, Kristin, & Project, Materials. Materials Data on Ba2PrRuO6 by Materials Project. United States. doi:10.17188/1316634.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2PrRuO6 by Materials Project". United States. doi:10.17188/1316634. https://www.osti.gov/servlets/purl/1316634. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1316634,
title = {Materials Data on Ba2PrRuO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2PrRuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.31 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. All Pr–O bond lengths are 2.34 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. All Ru–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom.},
doi = {10.17188/1316634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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