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Title: Materials Data on BaLaZnRuO6 by Materials Project

Abstract

BaLaZnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 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 2.61–3.16 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.90 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the third O2- site,more » O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-39259
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; BaLaZnRuO6; Ba-La-O-Ru-Zn
OSTI Identifier:
1207635
DOI:
https://doi.org/10.17188/1207635

Citation Formats

The Materials Project. Materials Data on BaLaZnRuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207635.
The Materials Project. Materials Data on BaLaZnRuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1207635
The Materials Project. 2020. "Materials Data on BaLaZnRuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1207635. https://www.osti.gov/servlets/purl/1207635. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1207635,
title = {Materials Data on BaLaZnRuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaZnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 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 2.61–3.16 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.90 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Zn2+ atom.},
doi = {10.17188/1207635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}