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Title: Materials Data on Ba2PrRuO6 by Materials Project

Abstract

Ba2PrRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.35 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Pr–O bond lengths are 2.35 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. 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 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6183
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:
1277943
DOI:
10.17188/1277943

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2PrRuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277943.
Persson, Kristin, & Project, Materials. Materials Data on Ba2PrRuO6 by Materials Project. United States. doi:10.17188/1277943.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2PrRuO6 by Materials Project". United States. doi:10.17188/1277943. https://www.osti.gov/servlets/purl/1277943. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1277943,
title = {Materials Data on Ba2PrRuO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2PrRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.35 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Pr–O bond lengths are 2.35 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. 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 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom.},
doi = {10.17188/1277943},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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