U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4La(RuO4)3 by Materials Project
Abstract
Ba4La(RuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.06 Å. In the third 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 2.81–3.31 Å. In the fourth 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 2.80–3.27 Å. In the fifth 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 2.80–3.28 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.37 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215053
- 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; Ba4La(RuO4)3; Ba-La-O-Ru
- OSTI Identifier:
- 1674730
- DOI:
- https://doi.org/10.17188/1674730
Citation Formats
The Materials Project. Materials Data on Ba4La(RuO4)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1674730.
The Materials Project. Materials Data on Ba4La(RuO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1674730
The Materials Project. 2019.
"Materials Data on Ba4La(RuO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1674730. https://www.osti.gov/servlets/purl/1674730. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1674730,
title = {Materials Data on Ba4La(RuO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4La(RuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.06 Å. In the third 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 2.81–3.31 Å. In the fourth 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 2.80–3.27 Å. In the fifth 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 2.80–3.28 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.37 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of La–O bond distances ranging from 2.33–2.36 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. All La–O bond lengths are 2.34 Å. There are five inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LaO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ru–O bond distances ranging from 1.93–2.08 Å. In the third Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LaO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ru–O bond distances ranging from 1.94–2.08 Å. In the fourth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LaO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ru–O bond distances ranging from 1.92–2.08 Å. In the fifth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Ru–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and one Ru+4.33+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and one Ru+4.33+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and one Ru+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and one Ru+4.33+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ru+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.},
doi = {10.17188/1674730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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