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Title: Materials Data on Sr3FeRuO7 by Materials Project

Abstract

Sr3FeRuO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share amore » cornercorner with one RuO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.95–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4Fe2 octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 9–54°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr4FeRu octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form OSr5Ru octahedra that share corners with nine OSr4FeRu octahedra and edges with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4FeRu octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.« less

Publication Date:
Other Number(s):
mp-1218461
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; Sr3FeRuO7; Fe-O-Ru-Sr
OSTI Identifier:
1705579
DOI:
https://doi.org/10.17188/1705579

Citation Formats

The Materials Project. Materials Data on Sr3FeRuO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705579.
The Materials Project. Materials Data on Sr3FeRuO7 by Materials Project. United States. doi:https://doi.org/10.17188/1705579
The Materials Project. 2020. "Materials Data on Sr3FeRuO7 by Materials Project". United States. doi:https://doi.org/10.17188/1705579. https://www.osti.gov/servlets/purl/1705579. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705579,
title = {Materials Data on Sr3FeRuO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3FeRuO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.95–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4Fe2 octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 9–54°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr4FeRu octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form OSr5Ru octahedra that share corners with nine OSr4FeRu octahedra and edges with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4FeRu octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.},
doi = {10.17188/1705579},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}