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Title: Materials Data on Ba4Ru3O10 by Materials Project

Abstract

Ba4Ru3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.23 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ru–O bond distances ranging from 1.95–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bondedmore » in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200068
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; Ba4Ru3O10; Ba-O-Ru
OSTI Identifier:
1663473
DOI:
https://doi.org/10.17188/1663473

Citation Formats

The Materials Project. Materials Data on Ba4Ru3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663473.
The Materials Project. Materials Data on Ba4Ru3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1663473
The Materials Project. 2020. "Materials Data on Ba4Ru3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1663473. https://www.osti.gov/servlets/purl/1663473. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1663473,
title = {Materials Data on Ba4Ru3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Ru3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.23 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ru–O bond distances ranging from 1.95–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms.},
doi = {10.17188/1663473},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}