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Title: Materials Data on La8Ru4O21 by Materials Project

Abstract

La8Ru4O21 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first 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 2.37–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.88 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.94 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ru–O bond distances ranging from 1.95–2.06 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.98 Å) and three longer (2.01 Å) Ru–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ andmore » one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and one Ru+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ru+4.50+ atoms. In the fifth O2- site, O2- is bonded to three La3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-559854
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; La8Ru4O21; La-O-Ru
OSTI Identifier:
1271098
DOI:
https://doi.org/10.17188/1271098

Citation Formats

The Materials Project. Materials Data on La8Ru4O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271098.
The Materials Project. Materials Data on La8Ru4O21 by Materials Project. United States. doi:https://doi.org/10.17188/1271098
The Materials Project. 2020. "Materials Data on La8Ru4O21 by Materials Project". United States. doi:https://doi.org/10.17188/1271098. https://www.osti.gov/servlets/purl/1271098. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1271098,
title = {Materials Data on La8Ru4O21 by Materials Project},
author = {The Materials Project},
abstractNote = {La8Ru4O21 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first 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 2.37–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.88 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.94 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ru–O bond distances ranging from 1.95–2.06 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.98 Å) and three longer (2.01 Å) Ru–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four La3+ and one Ru+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ru+4.50+ atoms. In the fifth O2- site, O2- is bonded to three La3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing OLa3Ru tetrahedra.},
doi = {10.17188/1271098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}