skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sr3Fe2RuO9 by Materials Project

Abstract

Sr3RuFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six 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 2.64–2.96 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.83 Å) Sr–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.98 Å) Ru–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with fivemore » equivalent FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with six OSr4FeRu octahedra and edges with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1218474
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; Sr3Fe2RuO9; Fe-O-Ru-Sr
OSTI Identifier:
1652137
DOI:
https://doi.org/10.17188/1652137

Citation Formats

The Materials Project. Materials Data on Sr3Fe2RuO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652137.
The Materials Project. Materials Data on Sr3Fe2RuO9 by Materials Project. United States. doi:https://doi.org/10.17188/1652137
The Materials Project. 2020. "Materials Data on Sr3Fe2RuO9 by Materials Project". United States. doi:https://doi.org/10.17188/1652137. https://www.osti.gov/servlets/purl/1652137. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1652137,
title = {Materials Data on Sr3Fe2RuO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3RuFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six 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 2.64–2.96 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.83 Å) Sr–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.98 Å) Ru–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with five equivalent FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with six OSr4FeRu octahedra and edges with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1652137},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}