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Title: Materials Data on SrPrFeRuO6 by Materials Project

Abstract

SrPrRuFeO6 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 eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.83 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 four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. 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 (2.02 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 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the thirdmore » O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru4+, and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-1218067
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; SrPrFeRuO6; Fe-O-Pr-Ru-Sr
OSTI Identifier:
1751674
DOI:
https://doi.org/10.17188/1751674

Citation Formats

The Materials Project. Materials Data on SrPrFeRuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751674.
The Materials Project. Materials Data on SrPrFeRuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1751674
The Materials Project. 2020. "Materials Data on SrPrFeRuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1751674. https://www.osti.gov/servlets/purl/1751674. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751674,
title = {Materials Data on SrPrFeRuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {SrPrRuFeO6 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 eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.83 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 four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. 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 (2.02 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 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, one Ru4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Pr3+, one Ru4+, and one Fe3+ atom.},
doi = {10.17188/1751674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}