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Title: Materials Data on SrLaFeRuO6 by Materials Project

Abstract

SrLaFeRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.06 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.88 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ru–O bond distances ranging from 2.01–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru4+, and one Fe3+ atom. In the thirdmore » O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru4+, and one Fe3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-697833
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; SrLaFeRuO6; Fe-La-O-Ru-Sr
OSTI Identifier:
1285234
DOI:
10.17188/1285234

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrLaFeRuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285234.
Persson, Kristin, & Project, Materials. Materials Data on SrLaFeRuO6 by Materials Project. United States. doi:10.17188/1285234.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrLaFeRuO6 by Materials Project". United States. doi:10.17188/1285234. https://www.osti.gov/servlets/purl/1285234. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285234,
title = {Materials Data on SrLaFeRuO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrLaFeRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.06 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.88 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ru–O bond distances ranging from 2.01–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru4+, and one Fe3+ atom.},
doi = {10.17188/1285234},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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