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Title: Materials Data on Sr2ErRuO6 by Materials Project

Abstract

Sr2RuErO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.91 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are four shorter (2.21 Å) and two longer (2.22 Å) Er–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Er3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Ru5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6294
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; Sr2ErRuO6; Er-O-Ru-Sr
OSTI Identifier:
1278959
DOI:
10.17188/1278959

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr2ErRuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278959.
Persson, Kristin, & Project, Materials. Materials Data on Sr2ErRuO6 by Materials Project. United States. doi:10.17188/1278959.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr2ErRuO6 by Materials Project". United States. doi:10.17188/1278959. https://www.osti.gov/servlets/purl/1278959. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278959,
title = {Materials Data on Sr2ErRuO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr2RuErO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.91 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are four shorter (2.21 Å) and two longer (2.22 Å) Er–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Er3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Ru5+ atom.},
doi = {10.17188/1278959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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