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Title: Materials Data on La3RuO7 by Materials Project

Abstract

La3RuO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.81 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.70 Å. Ru5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa3Ru tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Ru5+more » atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ru5+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Ru5+ atom to form distorted corner-sharing OLa3Ru tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ru5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-554824
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La3RuO7; La-O-Ru
OSTI Identifier:
1268130
DOI:
https://doi.org/10.17188/1268130

Citation Formats

The Materials Project. Materials Data on La3RuO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268130.
The Materials Project. Materials Data on La3RuO7 by Materials Project. United States. doi:https://doi.org/10.17188/1268130
The Materials Project. 2020. "Materials Data on La3RuO7 by Materials Project". United States. doi:https://doi.org/10.17188/1268130. https://www.osti.gov/servlets/purl/1268130. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268130,
title = {Materials Data on La3RuO7 by Materials Project},
author = {The Materials Project},
abstractNote = {La3RuO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.81 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.70 Å. Ru5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa3Ru tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ru5+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Ru5+ atom to form distorted corner-sharing OLa3Ru tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ru5+ atom.},
doi = {10.17188/1268130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}