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Title: Materials Data on BaLaNiRuO6 by Materials Project

Abstract

BaLaNiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 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 four equivalent RuO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.82 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ru–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. All Ni–O bond lengths are 2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, andmore » one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622618
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; BaLaNiRuO6; Ba-La-Ni-O-Ru
OSTI Identifier:
1278147
DOI:
10.17188/1278147

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaLaNiRuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278147.
Persson, Kristin, & Project, Materials. Materials Data on BaLaNiRuO6 by Materials Project. United States. doi:10.17188/1278147.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaLaNiRuO6 by Materials Project". United States. doi:10.17188/1278147. https://www.osti.gov/servlets/purl/1278147. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1278147,
title = {Materials Data on BaLaNiRuO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaLaNiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 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 four equivalent RuO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.82 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ru–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. All Ni–O bond lengths are 2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Ni2+ atom.},
doi = {10.17188/1278147},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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